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

• ChemBase ID: 311551
• Molecular Formular: C17H15NO
• Molecular Mass: 249.3071
• Monoisotopic Mass: 249.11536411
• SMILES: n1(c(cc(c1C)C=O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C17H15NO/c1-12-10-15(11-19)13(2)18(12)17-9-5-7-14-6-3-4-8-16(14)17/h3-11H,1-2H3
• InChIKey: VFVGOFDVIDSZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 347332-11-0
• MDL Number: MFCD02629378

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0358663
• LogD (pH = 7.4): 4.0358663
• Log P: 4.0358663
• Molar Refractivity: 89.144 cm^3
• Polarizability: 31.373405 Å^3
• Polar Surface Area: 22.0 Å^2