2-amino-4-nitrobenzamide

• ChemBase ID: 66502
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: C(=O)(c1c(cc(cc1)[N+](=O)[O-])N)N
• Canonical SMILES: NC(=O)c1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H,8H2,(H2,9,11)
• InChIKey: FHIFCKSBNKKCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-nitrobenzamide
• IUPAC Traditional name: 2-amino-4-nitrobenzamide
• Synonyms: 2-Amino-4-nitrobenzamide

Database IDs

• CAS Number: 31930-18-4
• MDL Number: MFCD07368613
• PubChem SID: 162032240
• PubChem CID: 12571231

CALCULATED PROPERTIES

• Acid pKa: 13.651774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58494055
• LogD (pH = 7.4): 0.5849445
• Log P: 0.58494437
• Molar Refractivity: 46.1573 cm^3
• Polarizability: 16.292274 Å^3
• Polar Surface Area: 112.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%