Mrv0541 02241204362D          

  6  5  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
T3D1650

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3

> <INCHI_KEY>
FAGLEPBREOXSAC-UHFFFAOYSA-N

> <FORMULA>
C5H9N

> <MOLECULAR_WEIGHT>
83.1317

> <EXACT_MASS>
83.073499293

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.970890804521714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-isocyano-2-methylpropane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
-0.9044493555426119

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.18399571578812

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
35.3172

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl isocyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1650

> <NAME>
tert-Butyl isocyanide

> <CAS>
7188-38-7

> <SYNONYMS>
(CH3)3CNC; 2-Isocyano-2-methylpropane; 2-Methyl-2-isocyanopropane; 2-Methylpropyl isocyanide; Propane, 2-isocyano-2-methyl-; Propane, 2-isocyano-2-methyl- (9CI); T-butyl isocyanide; T-butylisonitrile; TBIN; Tert-butyl isocyanide; Tert-butylisonitrile

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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