1-(4-methyl-2-nitrophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 86289
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: [N+](=O)(c1cc(ccc1n1c(ccc1)C=O)C)[O-]
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C12H10N2O3/c1-9-4-5-11(12(7-9)14(16)17)13-6-2-3-10(13)8-15/h2-8H,1H3
• InChIKey: UQPLLQQLQYZFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2-nitrophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-methyl-2-nitrophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(4-methyl-2-nitrophenyl)-1H-pyrrole-2-carboxaldehyde

Database IDs

• MDL Number: MFCD01764902
• PubChem SID: 162073405
• PubChem CID: 2783515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4223
• LogD (pH = 7.4): 2.4223
• Log P: 2.4223
• Molar Refractivity: 74.6378 cm^3
• Polarizability: 23.842628 Å^3
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true