ethyl 2,4-dimethyl-5-nitro-1H-pyrrole-3-carboxylate

• ChemBase ID: 813246
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: [nH]1c(c(c(c1[N+](=O)[O-])C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O4/c1-4-15-9(12)7-5(2)8(11(13)14)10-6(7)3/h10H,4H2,1-3H3
• InChIKey: SEWAGIRNWAZCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dimethyl-5-nitro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethyl-5-nitro-1H-pyrrole-3-carboxylate
• Synonyms: ETHYL 2,4-DIMETHYL-5-NITRO-1H-PYRROLE-3-CARBOXYLATE

Database IDs

• CAS Number: 23314-05-8

CALCULATED PROPERTIES

• Acid pKa: 9.73385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1556506
• LogD (pH = 7.4): 2.1539106
• Log P: 2.1556728
• Molar Refractivity: 53.3554 cm^3
• Polarizability: 19.825777 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%