2-(4-nitro-1,2,5-oxadiazol-3-yl)acetic acid

• ChemBase ID: 76729
• Molecular Formular: C4H3N3O5
• Molecular Mass: 173.08372
• Monoisotopic Mass: 173.00727021
• SMILES: n1c(CC(=O)O)c(no1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1nonc1[N+](=O)[O-]
• InChI: InChI=1S/C4H3N3O5/c8-3(9)1-2-4(7(10)11)6-12-5-2/h1H2,(H,8,9)
• InChIKey: FPOFATNKKIPHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1,2,5-oxadiazol-3-yl)acetic acid
• IUPAC Traditional name: (4-nitro-1,2,5-oxadiazol-3-yl)acetic acid
• Synonyms: 3-(Carboxymethyl)-4-nitro-1,2,5-oxadiazole; (4-Nitro-1,2,5-oxadiazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD00604389
• PubChem SID: 162041632
• PubChem CID: 1252766

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.6814759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6218433
• LogD (pH = 7.4): -3.382115
• Log P: 0.12013143
• Molar Refractivity: 35.0024 cm^3
• Polarizability: 12.124327 Å^3
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: Irritant