3-methylpiperidine-3-carbonitrile

• ChemBase ID: 309942
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CC1(CNCCC1)C
• Canonical SMILES: N#CC1(C)CCCNC1
• InChI: InChI=1S/C7H12N2/c1-7(5-8)3-2-4-9-6-7/h9H,2-4,6H2,1H3
• InChIKey: COEWRZLZAGOSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidine-3-carbonitrile
• IUPAC Traditional name: 3-methylpiperidine-3-carbonitrile
• Synonyms: 3-methyl-3-piperidinecarbonitrile

Database IDs

• MDL Number: MFCD22370150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8323737
• LogD (pH = 7.4): -0.09799613
• Log P: 0.6501028
• Molar Refractivity: 36.4016 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 35.82 Å^2