(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexane-1-carbonitrile

• ChemBase ID: 38346
• Molecular Formular: C11H19N
• Molecular Mass: 165.27526
• Monoisotopic Mass: 165.15174961
• SMILES: C1[C@H]([C@H](C[C@@H](C1)C)C#N)C(C)C
• Canonical SMILES: N#C[C@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C11H19N/c1-8(2)11-5-4-9(3)6-10(11)7-12/h8-11H,4-6H2,1-3H3/t9-,10-,11+/m1/s1
• InChIKey: AWVUYKHSNNYPOX-MXWKQRLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: (1S,2S,5R)-2-isopropyl-5-methylcyclohexane-1-carbonitrile
• Synonyms: (1S,2S,5R)-Neomenthyl cyanide

Database IDs

• CAS Number: 180978-26-1
• MDL Number: MFCD11974017
• PubChem SID: 161001653
• PubChem CID: 11073771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2537313
• LogD (pH = 7.4): 3.2537313
• Log P: 3.2537313
• Molar Refractivity: 51.072 cm^3
• Polarizability: 20.116526 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false