2-amino-3-nitrobenzamide

• ChemBase ID: 294180
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: NC(=O)c1c(N)c(ccc1)[N+](=O)[O-]
• Canonical SMILES: NC(=O)c1cccc(c1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c8-6-4(7(9)11)2-1-3-5(6)10(12)13/h1-3H,8H2,(H2,9,11)
• InChIKey: RMLPQVFYXZMJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-nitrobenzamide
• IUPAC Traditional name: 2-amino-3-nitrobenzamide
• Synonyms: 2-Amino-3-nitrobenzamide

Database IDs

• CAS Number: 313279-12-8
• MDL Number: MFCD11215471
• PubChem SID: 180679711
• PubChem CID: 10797476

CALCULATED PROPERTIES

• Acid pKa: 13.072742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2349441
• LogD (pH = 7.4): 1.2349439
• Log P: 1.2349443
• Molar Refractivity: 46.1573 cm^3
• Polarizability: 16.293724 Å^3
• Polar Surface Area: 112.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%