3-oxoheptanenitrile

• ChemBase ID: 259603
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N#CCC(=O)CCCC
• Canonical SMILES: CCCCC(=O)CC#N
• InChI: InChI=1S/C7H11NO/c1-2-3-4-7(9)5-6-8/h2-5H2,1H3
• InChIKey: RIGUHSKPKSHQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxoheptanenitrile
• IUPAC Traditional name: 3-oxoheptanenitrile
• Synonyms: 3-oxoheptanenitrile

Database IDs

• MDL Number: MFCD11187384
• PubChem SID: 164315513
• PubChem CID: 10964493

CALCULATED PROPERTIES

• Acid pKa: 7.964899
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6446453
• LogD (pH = 7.4): 1.541643
• Log P: 1.6461303
• Molar Refractivity: 35.3471 cm^3
• Polarizability: 13.540564 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%