(2Z)-3-(4-aminophenyl)-2-cyanoprop-2-enamide

• ChemBase ID: 257045
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: C(=C\c1ccc(N)cc1)(\C(=O)N)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)N)/C(=O)N
• InChI: InChI=1S/C10H9N3O/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5H,12H2,(H2,13,14)/b8-5-
• InChIKey: LPHVGESWHAXWFR-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(4-aminophenyl)-2-cyanoprop-2-enamide
• IUPAC Traditional name: (2Z)-3-(4-aminophenyl)-2-cyanoprop-2-enamide
• Synonyms: (2Z)-3-(4-aminophenyl)-2-cyanoacrylamide

Database IDs

• MDL Number: MFCD11099559
• PubChem SID: 164312955
• PubChem CID: 2307369

CALCULATED PROPERTIES

• Acid pKa: 10.118617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3061995
• LogD (pH = 7.4): 0.31275317
• Log P: 0.3120763
• Molar Refractivity: 54.6361 cm^3
• Polarizability: 19.71436 Å^3
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.325

Product Information

• Purity: 95%