4-nitro-1H-imidazole-2-carbaldehyde

• ChemBase ID: 802309
• Molecular Formular: C4H3N3O3
• Molecular Mass: 141.08492
• Monoisotopic Mass: 141.01744097
• SMILES: [nH]1c(nc(c1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1[nH]cc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C4H3N3O3/c8-2-3-5-1-4(6-3)7(9)10/h1-2H,(H,5,6)
• InChIKey: MDIIOVRYTOGGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-nitro-1H-imidazole-2-carbaldehyde
• Synonyms: 1H-IMIDAZOLE-2-CARBOXALDEHYDE, 4-NITRO-

Database IDs

• CAS Number: 33543-81-6

CALCULATED PROPERTIES

• Acid pKa: 7.8047843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7658902
• LogD (pH = 7.4): 0.6300909
• Log P: 0.7679575
• Molar Refractivity: 31.6948 cm^3
• Polarizability: 11.182408 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%