methyl 3-nitro-1H-pyrrole-2-carboxylate

• ChemBase ID: 814628
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: [nH]1c(c(cc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]ccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O4/c1-12-6(9)5-4(8(10)11)2-3-7-5/h2-3,7H,1H3
• InChIKey: JMQUTADNZQOKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 3-nitro-1H-pyrrole-2-carboxylate
• Synonyms: methyl 3-nitro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 858449-17-9

CALCULATED PROPERTIES

• Acid pKa: 10.369147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9165866
• LogD (pH = 7.4): 0.91614354
• Log P: 0.9165922
• Molar Refractivity: 39.0401 cm^3
• Polarizability: 14.531661 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%