3-nitro-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 814589
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: [nH]1c(c(cc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1[nH]ccc1[N+](=O)[O-]
• InChI: InChI=1S/C5H4N2O3/c8-3-4-5(7(9)10)1-2-6-4/h1-3,6H
• InChIKey: PRLMCZULYOYCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 3-nitro-1H-pyrrole-2-carbaldehyde
• Synonyms: 3-nitro-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 36131-51-8

CALCULATED PROPERTIES

• Acid pKa: 11.829973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6256174
• LogD (pH = 7.4): 0.62560207
• Log P: 0.62561756
• Molar Refractivity: 33.5988 cm^3
• Polarizability: 11.958154 Å^3
• Polar Surface Area: 76.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%