Mrv0541 02241214512D          

 13 13  0  0  0  0            999 V2000
    1.0721   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029125

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CC(C(=C)C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9-10H,3,6H2,1-2H3

> <INCHI_KEY>
VJPVONZUZIQQIH-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.2316

> <EXACT_MASS>
181.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.65588140686048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylidene-4-nitro-6-(propan-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.570771120999999

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.454779969173632

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
52.588699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-3-methylidene-4-nitrocyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

> <NAME>
cis-6-Nitro-p-mentha-1(7),2-diene

> <CAS>
73069-40-6

> <SYNONYMS>
trans-6-Nitro-p-mentha-1(7),2-diene

$$$$