2-nitro-1H-pyrrole

• ChemBase ID: 288163
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: O=[N+](c1ccc[nH]1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc[nH]1
• InChI: InChI=1S/C4H4N2O2/c7-6(8)4-2-1-3-5-4/h1-3,5H
• InChIKey: FTBBGQKRYUTLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5919-26-6
• PubChem SID: 180673694
• PubChem CID: 96706

CALCULATED PROPERTIES

• Acid pKa: 11.826435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.082405
• LogD (pH = 7.4): 1.0823895
• Log P: 1.0824051
• Molar Refractivity: 26.3906 cm^3
• Polarizability: 9.990322 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%