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

• ChemBase ID: 53116
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(cc(cn1C)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cc(n(c1)C)C(=O)OC
• InChI: InChI=1S/C7H8N2O4/c1-8-4-5(9(11)12)3-6(8)7(10)13-2/h3-4H,1-2H3
• InChIKey: SEOKAHOXOYKYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-methyl-4-nitropyrrole-2-carboxylate
• Synonyms: Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 13138-76-6
• MDL Number: MFCD03789112
• PubChem SID: 162057879
• PubChem CID: 2759930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1402683
• LogD (pH = 7.4): 1.1402683
• Log P: 1.1402683
• Molar Refractivity: 43.9368 cm^3
• Polarizability: 16.262266 Å^3
• Polar Surface Area: 74.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 99%