2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 254432
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1(c(cc(c1C)C=O)C)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C13H12N2O3/c1-9-6-11(8-16)10(2)14(9)12-4-3-5-13(7-12)15(17)18/h3-8H,1-2H3
• InChIKey: VPEWMYSPADRRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 423753-42-8
• MDL Number: MFCD02212646
• PubChem SID: 164310342
• PubChem CID: 618520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2199
• LogD (pH = 7.4): 2.2199
• Log P: 2.2199
• Molar Refractivity: 80.0185 cm^3
• Polarizability: 25.59617 Å^3
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%