3-nitro-1H-pyrrole

• ChemBase ID: 799189
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: [nH]1cc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]cc1
• InChI: InChI=1S/C4H4N2O2/c7-6(8)4-1-2-5-3-4/h1-3,5H
• InChIKey: LOJNBPNACKZWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5930-94-9

CALCULATED PROPERTIES

• Acid pKa: 14.661756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9931141
• LogD (pH = 7.4): 0.9931141
• Log P: 0.9931141
• Molar Refractivity: 27.1373 cm^3
• Polarizability: 9.9884815 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%