3-amino-2-nitrobenzamide

• ChemBase ID: 292947
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: NC(=O)c1c(c(N)ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)cccc1C(=O)N
• InChI: InChI=1S/C7H7N3O3/c8-5-3-1-2-4(7(9)11)6(5)10(12)13/h1-3H,8H2,(H2,9,11)
• InChIKey: ZZVNNSHHCKFZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261551-25-0
• PubChem SID: 180678478
• PubChem CID: 18184375

CALCULATED PROPERTIES

• Acid pKa: 12.227949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5849444
• LogD (pH = 7.4): 0.5849501
• Log P: 0.58494437
• Molar Refractivity: 46.1573 cm^3
• Polarizability: 16.296272 Å^3
• Polar Surface Area: 112.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%