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

• ChemBase ID: 279972
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(Br)ccc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)Br)C
• InChI: InChI=1S/C13H12BrNO/c1-9-6-11(8-16)10(2)15(9)13-5-3-4-12(14)7-13/h3-8H,1-2H3
• InChIKey: LMMZIVDXKFJSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 812642-64-1
• MDL Number: MFCD02629487
• PubChem SID: 164335882
• PubChem CID: 3803941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8151422
• LogD (pH = 7.4): 3.8151422
• Log P: 3.8151422
• Molar Refractivity: 80.3166 cm^3
• Polarizability: 26.433409 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.779

Product Information

• Purity: 95%