2-cyano-N-cycloheptylacetamide

• ChemBase ID: 36801
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: C1CCCC(CC1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C10H16N2O/c11-8-7-10(13)12-9-5-3-1-2-4-6-9/h9H,1-7H2,(H,12,13)
• InChIKey: KHOBYMKDHBZKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-cycloheptylacetamide
• IUPAC Traditional name: 2-cyano-N-cycloheptylacetamide
• Synonyms: 2-Cyano-N-cycloheptylacetamide

Database IDs

• MDL Number: MFCD01337628
• PubChem SID: 161000108
• PubChem CID: 4168263

CALCULATED PROPERTIES

• Acid pKa: 10.051498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3873935
• LogD (pH = 7.4): 1.3865465
• Log P: 1.3874042
• Molar Refractivity: 50.3012 cm^3
• Polarizability: 19.475931 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false