ethyl 5-nitro-1H-pyrrole-2-carboxylate

• ChemBase ID: 64619
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1([N+](=O)[O-])[nH]c(cc1)C(=O)OCC
• Canonical SMILES: [O-][N+](=O)c1ccc([nH]1)C(=O)OCC
• InChI: InChI=1S/C7H8N2O4/c1-2-13-7(10)5-3-4-6(8-5)9(11)12/h3-4,8H,2H2,1H3
• InChIKey: CVUNOXYEWWXPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 5-nitro-1H-pyrrole-2-carboxylate; 2-(Ethoxycarbonyl)-5-nitro-1H-pyrrole

Database IDs

• CAS Number: 36131-46-1
• MDL Number: MFCD09025771
• PubChem SID: 162030358
• PubChem CID: 12066242

CALCULATED PROPERTIES

• Acid pKa: 5.192912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97791404
• LogD (pH = 7.4): 0.46972173
• Log P: 1.3626912
• Molar Refractivity: 44.0462 cm^3
• Polarizability: 16.337933 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%