N-(4-chloro-3-cyanophenyl)prop-2-enamide

• ChemBase ID: 284947
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: c1(C#N)c(ccc(NC(=O)C=C)c1)Cl
• Canonical SMILES: C=CC(=O)Nc1ccc(c(c1)C#N)Cl
• InChI: InChI=1S/C10H7ClN2O/c1-2-10(14)13-8-3-4-9(11)7(5-8)6-12/h2-5H,1H2,(H,13,14)
• InChIKey: NUIRCNOVYZSOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-cyanophenyl)prop-2-enamide
• IUPAC Traditional name: N-(4-chloro-3-cyanophenyl)prop-2-enamide
• Synonyms: N-(4-chloro-3-cyanophenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091347
• PubChem SID: 180670478
• PubChem CID: 43616464

CALCULATED PROPERTIES

• Acid pKa: 14.305397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.42739
• LogD (pH = 7.4): 2.42739
• Log P: 2.42739
• Molar Refractivity: 56.0951 cm^3
• Polarizability: 20.537382 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%