4-(3-oxoprop-1-en-1-yl)benzonitrile

• ChemBase ID: 244435
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: N#Cc1ccc(/C=C/C=O)cc1
• Canonical SMILES: O=C/C=C/c1ccc(cc1)C#N
• InChI: InChI=1S/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h1-7H
• InChIKey: RYMCARXOHQPZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-oxoprop-1-en-1-yl)benzonitrile
• IUPAC Traditional name: 4-(3-oxoprop-1-en-1-yl)benzonitrile
• Synonyms: 4-(3-oxoprop-1-en-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD07772898
• PubChem SID: 164300345
• PubChem CID: 11355629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8335662
• LogD (pH = 7.4): 1.8335662
• Log P: 1.8335662
• Molar Refractivity: 47.8561 cm^3
• Polarizability: 17.588518 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%