methyl 4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 285376
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(c(c[nH]c1)c1ccc([N+](=O)[O-])cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]cc1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O4/c1-18-12(15)11-7-13-6-10(11)8-2-4-9(5-3-8)14(16)17/h2-7,13H,1H3
• InChIKey: BJRIFKSPQVQBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
• Synonyms: methyl 4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD03078170
• PubChem SID: 180670907
• PubChem CID: 57845528

CALCULATED PROPERTIES

• Acid pKa: 13.269278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6438165
• LogD (pH = 7.4): 2.6438158
• Log P: 2.6438165
• Molar Refractivity: 65.303 cm^3
• Polarizability: 25.277298 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.79

Product Information

• Purity: 95%