Mrv1572004221604322D          

 15 15  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010903

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C1=CC(=CC=C1)C(C)(C)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3

> <INCHI_KEY>
ZVEMLYIXBCTVOF-UHFFFAOYSA-N

> <FORMULA>
C13H15NO

> <MOLECULAR_WEIGHT>
201.269

> <EXACT_MASS>
201.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.633386806015324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.4151019529999997

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.21529127537909

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
60.97610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Isopropenyl-alpha,alpha-dimethylbenzyl isocyanate

> <CAS>
2094-99-7

> <SYNONYMS>
1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene; 1-(2-isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene; 1-(2-Isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene

$$$$