2-amino-3-(4-nitrophenyl)propanamide

• ChemBase ID: 160354
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c1c(ccc(c1)CC(C(=O)N)N)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H11N3O3/c10-8(9(11)13)5-6-1-3-7(4-2-6)12(14)15/h1-4,8H,5,10H2,(H2,11,13)
• InChIKey: GZVVTACFGLQAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-nitrophenyl)propanamide
• IUPAC Traditional name: 2-amino-3-(4-nitrophenyl)propanamide
• Synonyms: α-Amino-4-nitrobenzenepropanamide

Database IDs

• CAS Number: 106359-56-6
• PubChem SID: 162254489
• PubChem CID: 13782712

CALCULATED PROPERTIES

• Acid pKa: 15.001386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1348171
• LogD (pH = 7.4): -0.4405528
• Log P: 0.21065663
• Molar Refractivity: 54.2632 cm^3
• Polarizability: 20.49661 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true