ethyl 4-nitro-1H-pyrrole-2-carboxylate

• ChemBase ID: 293487
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: O=C(c1cc([N+](=O)[O-])c[nH]1)OCC
• Canonical SMILES: [O-][N+](=O)c1cc([nH]c1)C(=O)OCC
• InChI: InChI=1S/C7H8N2O4/c1-2-13-7(10)6-3-5(4-8-6)9(11)12/h3-4,8H,2H2,1H3
• InChIKey: PEORWHVRWXGKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-nitro-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 4-nitro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 5930-92-7
• MDL Number: MFCD00059927
• PubChem SID: 180679018
• PubChem CID: 242169

CALCULATED PROPERTIES

• Acid pKa: 9.561273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2733638
• LogD (pH = 7.4): 1.2705262
• Log P: 1.2734002
• Molar Refractivity: 43.7887 cm^3
• Polarizability: 16.335955 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%