2-(7-oxoazepan-2-yl)acetonitrile

• ChemBase ID: 276367
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: N1C(=O)CCCCC1CC#N
• Canonical SMILES: N#CCC1CCCCC(=O)N1
• InChI: InChI=1S/C8H12N2O/c9-6-5-7-3-1-2-4-8(11)10-7/h7H,1-5H2,(H,10,11)
• InChIKey: XXFUERDGMQVHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-oxoazepan-2-yl)acetonitrile
• IUPAC Traditional name: 2-(7-oxoazepan-2-yl)acetonitrile
• Synonyms: 2-(7-oxoazepan-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD19382165
• PubChem SID: 164332277
• PubChem CID: 18800738

CALCULATED PROPERTIES

• Acid pKa: 12.238877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1422394
• LogD (pH = 7.4): 0.14223443
• Log P: 0.14224002
• Molar Refractivity: 40.8934 cm^3
• Polarizability: 15.804878 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%