Mrv1572004191601162D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004267

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3

> <INCHI_KEY>
OHXAOPZTJOUYKM-UHFFFAOYSA-N

> <FORMULA>
C4H7Cl

> <MOLECULAR_WEIGHT>
90.55

> <EXACT_MASS>
90.0236279

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.422027197172488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-2-methylprop-1-ene

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.8106258823333334

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.757

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2-methylpropene

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Chloro-2-methyl-1-propene

> <CAS>
563-47-3

> <SYNONYMS>
3-chloro-2-methylprop-1-ene; 3-Chloro-2-methylpropene; 3-Chloro-2-methylpropene, technical grade

$$$$