3-amino-4-nitrobenzamide

• ChemBase ID: 118820
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: [N+](=O)(c1c(cc(C(=O)N)cc1)N)[O-]
• Canonical SMILES: NC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c8-5-3-4(7(9)11)1-2-6(5)10(12)13/h1-3H,8H2,(H2,9,11)
• InChIKey: VIPAFEMXGAOTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-nitrobenzamide
• IUPAC Traditional name: 3-amino-4-nitrobenzamide
• Synonyms: 3-amino-4-nitrobenzamide

Database IDs

• MDL Number: MFCD14584887
• PubChem SID: 162102804
• PubChem CID: 20376733

CALCULATED PROPERTIES

• Acid pKa: 13.551979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5849443
• LogD (pH = 7.4): 0.5849446
• Log P: 0.58494437
• Molar Refractivity: 47.1615 cm^3
• Polarizability: 16.293024 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.147

Product Information

• Purity: 95+%