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

• ChemBase ID: 39660
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: c1(cn(c(c1)C=O)C)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O4/c1-14-7-10(6-12(14)8-16)13(17)9-2-4-11(5-3-9)15(18)19/h2-8H,1H3
• InChIKey: NXKMAVMESJKNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128843-59-4
• MDL Number: MFCD00172169
• PubChem SID: 161002967
• PubChem CID: 2765135

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3086467
• LogD (pH = 7.4): 2.3086467
• Log P: 2.3086467
• Molar Refractivity: 70.0752 cm^3
• Polarizability: 25.256992 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%