methyl 4-nitro-1H-pyrrole-3-carboxylate

• ChemBase ID: 88623
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: [nH]1cc(C(=O)OC)c(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]cc1C(=O)OC
• InChI: InChI=1S/C6H6N2O4/c1-12-6(9)4-2-7-3-5(4)8(10)11/h2-3,7H,1H3
• InChIKey: HCJRSSAIKRAHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-nitro-1H-pyrrole-3-carboxylate
• Synonyms: 3-(Methoxycarbonyl)-4-nitro-1H-pyrrole; Methyl 4-nitro-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 1195901-57-5
• PubChem SID: 162075545
• PubChem CID: 53395384

CALCULATED PROPERTIES

• Acid pKa: 9.603465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99655724
• LogD (pH = 7.4): 0.99391186
• Log P: 0.9965911
• Molar Refractivity: 40.1668 cm^3
• Polarizability: 14.530459 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