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

• ChemBase ID: 181110
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: [C@@H]12[C@@H](C1(C)C)/C(=N/O)/C(=C2C#N)C
• Canonical SMILES: O/N=C/1\C(=C([C@@H]2[C@H]1C2(C)C)C#N)C
• InChI: InChI=1S/C10H12N2O/c1-5-6(4-11)7-8(9(5)12-13)10(7,2)3/h7-8,13H,1-3H3/b12-9+/t7-,8-/m1/s1
• InChIKey: YJXZYKIERAACAC-JNUJICMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237020
• PubChem CID: 9691554

CALCULATED PROPERTIES

• Acid pKa: 10.257465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6149182
• LogD (pH = 7.4): 1.6143258
• Log P: 1.6149257
• Molar Refractivity: 49.6406 cm^3
• Polarizability: 18.715948 Å^3
• Polar Surface Area: 56.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds