3-[(2-nitrophenyl)amino]propanamide

• ChemBase ID: 270145
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: [N+](=O)(c1c(NCCC(=O)N)cccc1)[O-]
• Canonical SMILES: NC(=O)CCNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O3/c10-9(13)5-6-11-7-3-1-2-4-8(7)12(14)15/h1-4,11H,5-6H2,(H2,10,13)
• InChIKey: WZTVOPGVBBHZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-nitrophenyl)amino]propanamide
• IUPAC Traditional name: 3-[(2-nitrophenyl)amino]propanamide
• Synonyms: 3-[(2-nitrophenyl)amino]propanamide

Database IDs

• MDL Number: MFCD12194355
• PubChem SID: 164326055
• PubChem CID: 21826796

CALCULATED PROPERTIES

• Acid pKa: 13.39253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9440615
• LogD (pH = 7.4): 0.9440616
• Log P: 0.9440616
• Molar Refractivity: 56.1827 cm^3
• Polarizability: 20.135485 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.159

Product Information

• Purity: 95%