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

• ChemBase ID: 88625
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: [nH]1c(ccc1[N+](=O)[O-])C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1ccc([nH]1)C(=O)OC
• InChI: InChI=1S/C6H6N2O4/c1-12-6(9)4-2-3-5(7-4)8(10)11/h2-3,7H,1H3
• InChIKey: ROJHSLVRAQKAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-nitro-1H-pyrrole-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-5-nitro-1H-pyrrole; Methyl 5-nitro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 13138-73-3
• PubChem SID: 162075547
• PubChem CID: 23278377

CALCULATED PROPERTIES

• Acid pKa: 5.198597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6237798
• LogD (pH = 7.4): 0.11315429
• Log P: 1.0058832
• Molar Refractivity: 39.2976 cm^3
• Polarizability: 14.531221 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant