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

• ChemBase ID: 806318
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: n1(c(cc(c1)[N+](=O)[O-])C(=O)OCC)C
• Canonical SMILES: [O-][N+](=O)c1cc(n(c1)C)C(=O)OCC
• InChI: InChI=1S/C8H10N2O4/c1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h4-5H,3H2,1-2H3
• InChIKey: XOLGKCDCFJPOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-4-nitropyrrole-2-carboxylate
• Synonyms: ETHYL 1-METHYL-4-NITRO-1H-PYRROLE-2-CARBOXYLATE

Database IDs

• CAS Number: 2853-29-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4970763
• LogD (pH = 7.4): 1.4970763
• Log P: 1.4970763
• Molar Refractivity: 48.6854 cm^3
• Polarizability: 18.074213 Å^3
• Polar Surface Area: 74.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%