2-nitroacetamide amine

• ChemBase ID: 76588
• Molecular Formular: C2H7N3O3
• Molecular Mass: 121.09528
• Monoisotopic Mass: 121.0487411
• SMILES: [N+](=O)([O-])CC(=O)N.N
• Canonical SMILES: [O-][N+](=O)CC(=O)N.N
• InChI: InChI=1S/C2H4N2O3.H3N/c3-2(5)1-4(6)7;/h1H2,(H2,3,5);1H3
• InChIKey: RHLCYYRAECUNHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroacetamide amine
• IUPAC Traditional name: 2-nitroacetamide amine
• Synonyms: 2-Nitroacetamide ammoniate

Database IDs

• MDL Number: MFCD09998328
• PubChem SID: 162041492
• PubChem CID: 23000270

CALCULATED PROPERTIES

• Acid pKa: 7.5551414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3132278
• LogD (pH = 7.4): -1.53936
• Log P: -1.3094246
• Molar Refractivity: 20.4944 cm^3
• Polarizability: 7.8188944 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant