(1R,4E,5S)-4-(methoxyimino)-3,6,6-trimethylbicyclo[3.1.0]hex-2-ene-2-carbonitrile

• ChemBase ID: 180850
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: [C@@H]12[C@@H](C1(C)C)/C(=N\OC)/C(=C2C#N)C
• Canonical SMILES: CO/N=C\1/C(=C([C@@H]2[C@H]1C2(C)C)C#N)C
• InChI: InChI=1S/C11H14N2O/c1-6-7(5-12)8-9(11(8,2)3)10(6)13-14-4/h8-9H,1-4H3/b13-10-/t8-,9-/m1/s1
• InChIKey: SHYXYQYPEICEMP-CVFBAYSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4E,5S)-4-(methoxyimino)-3,6,6-trimethylbicyclo[3.1.0]hex-2-ene-2-carbonitrile
• IUPAC Traditional name: (1R,4E,5S)-4-(methoxyimino)-3,6,6-trimethylbicyclo[3.1.0]hex-2-ene-2-carbonitrile

Database IDs

• PubChem SID: 164236760
• PubChem CID: 5335499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9917492
• LogD (pH = 7.4): 1.9928721
• Log P: 1.9928865
• Molar Refractivity: 54.1229 cm^3
• Polarizability: 20.554323 Å^3
• Polar Surface Area: 45.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds