2-[(1R,3S)-3-[(2E)-2-(hydroxyimino)propyl]-2,2-dimethylcyclopropyl]acetonitrile

• ChemBase ID: 185206
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: C1([C@H]([C@H]1CC#N)C/C(=N/O)/C)(C)C
• Canonical SMILES: O/N=C(/C[C@H]1[C@H](C1(C)C)CC#N)\C
• InChI: InChI=1S/C10H16N2O/c1-7(12-13)6-9-8(4-5-11)10(9,2)3/h8-9,13H,4,6H2,1-3H3/b12-7+/t8-,9+/m1/s1
• InChIKey: LLLCJXVWGPQIJM-BNINYZKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S)-3-[(2E)-2-(hydroxyimino)propyl]-2,2-dimethylcyclopropyl]acetonitrile
• IUPAC Traditional name: 2-[(1R,3S)-3-[(2E)-2-(hydroxyimino)propyl]-2,2-dimethylcyclopropyl]acetonitrile

Database IDs

• PubChem SID: 164241116
• PubChem CID: 16396211

CALCULATED PROPERTIES

• Acid pKa: 10.8052845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1401509
• LogD (pH = 7.4): 1.1403412
• Log P: 1.1405184
• Molar Refractivity: 50.8088 cm^3
• Polarizability: 19.68333 Å^3
• Polar Surface Area: 56.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds