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

• ChemBase ID: 45157
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1([N+](=O)[O-])cc([nH]c1)C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cc([nH]c1)C(=O)OC
• InChI: InChI=1S/C6H6N2O4/c1-12-6(9)5-2-4(3-7-5)8(10)11/h2-3,7H,1H3
• InChIKey: BRZNAATZQZPGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-nitro-1H-pyrrole-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-4-nitro-1H-pyrrole; Methyl 4-nitro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 13138-74-4
• MDL Number: MFCD08753843
• PubChem SID: 162049920
• PubChem CID: 261887

CALCULATED PROPERTIES

• Acid pKa: 7.9898815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91524106
• LogD (pH = 7.4): 0.82135427
• Log P: 0.9165922
• Molar Refractivity: 40.0443 cm^3
• Polarizability: 14.529272 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 193 °C; 192-193°C

Safety Information

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

Product Information

• Purity: >95%