(2E)-3-(4-hydroxyphenyl)prop-2-enamide

• ChemBase ID: 305119
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1c(ccc(c1)/C=C/C(=O)N)O
• Canonical SMILES: NC(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C9H9NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6,11H,(H2,10,12)/b6-3+
• InChIKey: DSMLJOHWFORNLY-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-hydroxyphenyl)prop-2-enamide
• Synonyms: 4-Hydroxycinnamamide

Database IDs

• CAS Number: 194940-15-3

CALCULATED PROPERTIES

• Acid pKa: 9.42056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0255255
• LogD (pH = 7.4): 1.0214802
• Log P: 1.0255784
• Molar Refractivity: 46.863 cm^3
• Polarizability: 17.493034 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder