Mrv1572004221603432D          

 18 18  0  0  0  0            999 V2000
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    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    3.3000    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    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    2.0625    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
    0.7145    2.8875    0.0000 N   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
    2.1434    3.7125    0.0000 O   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
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011500

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3

> <INCHI_KEY>
AZYRZNIYJDKRHO-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O2

> <MOLECULAR_WEIGHT>
244.294

> <EXACT_MASS>
244.121177763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.633541234100726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(2-isocyanatopropan-2-yl)benzene

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.7847647440000003

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.567274308465464

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
67.9576

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(2-isocyanatopropan-2-yl)benzene

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Bis(1-Isocyanato-1-Methylethyl)Benzene

> <CAS>
2778-42-9

> <SYNONYMS>
1,3-bis(2-isocyanatopropan-2-yl)benzene; 1,3-Bis(2-isocyanatopropan-2-yl)benzene

$$$$