3-(1-methylcyclohexyl)-3-oxopropanenitrile

• ChemBase ID: 812849
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C(#N)CC(=O)C1(CCCCC1)C
• Canonical SMILES: N#CCC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C10H15NO/c1-10(9(12)5-8-11)6-3-2-4-7-10/h2-7H2,1H3
• InChIKey: OZHRTFVZNKBMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylcyclohexyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(1-methylcyclohexyl)-3-oxopropanenitrile
• Synonyms: 3-(1-METHYL-CYCLOHEXYL)-3-OXO-PROPIONITRILE

Database IDs

• CAS Number: 95882-32-9

CALCULATED PROPERTIES

• Acid pKa: 7.658706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7229733
• LogD (pH = 7.4): 2.5355413
• Log P: 2.7259736
• Molar Refractivity: 47.2214 cm^3
• Polarizability: 18.33316 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%