Mrv0541 02241205232D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1670

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C(=O)OCCN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3/c1-6(2)7(10)11-4-3-8-5-9/h1,3-4H2,2H3

> <INCHI_KEY>
RBQRWNWVPQDTJJ-UHFFFAOYSA-N

> <FORMULA>
C7H9NO3

> <MOLECULAR_WEIGHT>
155.1513

> <EXACT_MASS>
155.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.420229499429334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-isocyanatoethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.0935806976666664

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.066553428602671

> <JCHEM_POLAR_SURFACE_AREA>
55.73

> <JCHEM_REFRACTIVITY>
37.78680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isocyanatoethyl methacrylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1670

> <NAME>
Methacryloyloxyethyl isocyanate

> <CAS>
30674-80-7

> <SYNONYMS>
2-(Methacryloyloxy)ethyl isocyanate; 2-Isocyanatoethyl methacrylate; 2-Propenoic acid, 2-methyl-, 2-isocyanatoethyl ester; Beta-isocyanatoethyl methacrylate; IEM; Isocyanoethyl methacrylate; Methacrylic acid, 2-isocyanatoethyl ester; Methacryloyloxyethyl isocyanic acid; Metharcyclic acid, 2-isocyanatoethyl ester

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

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