N-(4-methoxy-2-nitrophenyl)prop-2-enamide

• ChemBase ID: 285111
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c1([N+](=O)[O-])c(NC(=O)C=C)ccc(c1)OC
• Canonical SMILES: C=CC(=O)Nc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C10H10N2O4/c1-3-10(13)11-8-5-4-7(16-2)6-9(8)12(14)15/h3-6H,1H2,2H3,(H,11,13)
• InChIKey: AJVUTSFFBDUAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-nitrophenyl)prop-2-enamide
• IUPAC Traditional name: N-(4-methoxy-2-nitrophenyl)prop-2-enamide
• Synonyms: N-(4-methoxy-2-nitrophenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091404
• PubChem SID: 180670642
• PubChem CID: 43616524

CALCULATED PROPERTIES

• Acid pKa: 12.098588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.749562
• LogD (pH = 7.4): 1.7495538
• Log P: 1.7495621
• Molar Refractivity: 59.3566 cm^3
• Polarizability: 21.261274 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%