2-nitroacetic acid

• ChemBase ID: 128615
• Molecular Formular: C2H3NO4
• Molecular Mass: 105.04952
• Monoisotopic Mass: 105.00620758
• SMILES: C(C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC(=O)O
• InChI: InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)
• InChIKey: RGHXWDVNBYKJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroacetic acid
• IUPAC Traditional name: nitroacetic acid
• Synonyms: Nitro acetate; Nitroacetic acid

Database IDs

• CAS Number: 625-75-2
• PubChem SID: 162222922
• PubChem CID: 43581
• CHEMBL: 571463
• Chemspider ID: 39723
• Wikipedia Title: Nitroacetic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.5962193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3144484
• LogD (pH = 7.4): -4.046134
• Log P: -0.50248206
• Molar Refractivity: 18.6722 cm^3
• Polarizability: 7.245341 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 1.68