Mrv0541 09161400412D          

 13  9  0  0  0  0            999 V2000
    0.0000    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.7889    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.5603    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.7353    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.4722    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.4722    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.4722    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  3  0  0  0  0
 10  9  3  0  0  0  0
 12 11  3  0  0  0  0
M  CHG  6   7  -1   8   1   9  -1  10   1  11  -1  12   1
M  RAD  1   5   2
M  END
> <DATABASE_ID>
T3D1138

> <DATABASE_NAME>
t3db

> <SMILES>
[Mn].[C-]#[O+].[C-]#[O+].[C-]#[O+].CC1=CC=C[CH]1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7.3CO.Mn/c1-6-4-2-3-5-6;3*1-2;/h2-5H,1H3;;;;

> <INCHI_KEY>
LYHJNAIHGFWRKM-UHFFFAOYSA-N

> <FORMULA>
C9H7MnO3

> <MOLECULAR_WEIGHT>
218.0881

> <EXACT_MASS>
217.977568726

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
9.473282446527723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylcyclopenta-2,4-dien-1-yl tris(methanidylidyneoxidanium) manganese

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.5525000000000002

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.3131

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylcyclopenta-2,4-dien-1-yl tris(carbon monoxide) manganese

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1138

> <NAME>
Methylcyclopentadienyl manganese tricarbonyl

> <CAS>
12108-13-3

> <SYNONYMS>
(1-Methyl-2,4-cyclopentadien-1-yl)manganese tricarbonyl; (methylcyclopentadienyl)manganese tricarbonyl; (methylcyclopentadienyl)tricarbonylmanganese; 2-(Methylcyclopentadienyl)manganesetricarbonyl; 2-Methylcyclopentadienyl manganese tricarbonyl; 2-Methylcyclopentadienylmanganese tricarbonyl; Antiknock-33; Combustion improver -2; Manganese methyl cyclopentadienyl tricarbonyl; Manganese, tricarbonyl methylcyclopentadienyl; Manganese, tricarbonyl(methyl-pi-cyclopentadienyl)- (8CI); Manganese, tricarbonylmethylcyclopentadienyl; Manganese, tricarbonyl[(1,2,3,4,5-.eta.)-1-methyl-2,4; Methyl cyclopentadienyl manganese tricarbonyl; Methylcyklopentadientrikarbonylmanganium; Methylcymantrene; MMT; Pi-(methylcyclopentadienyl)manganese tricarbonyl; Pi-methylcyclopentadienylmanganese tricarbonyl; Tricarbonyl(2-methylcyclopentadienyl)manganese; Tricarbonyl(eta(5)-methylcyclopentadienyl)manganese; Tricarbonyl(methylcyclopentadienyl)manganese

> <TYPES>
Organic Compound; Amine; Manganese Compound; Organometallic; Pollutant; Food Toxin; Household Toxin; Synthetic Compound

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