methyl 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

• ChemBase ID: 311560
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: n1(c(cc(c1C)C=O)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C15H15NO3/c1-10-8-12(9-17)11(2)16(10)14-7-5-4-6-13(14)15(18)19-3/h4-9H,1-3H3
• InChIKey: LNXNZQRRMQVGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
• Synonyms: methyl 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

Database IDs

• CAS Number: 590395-51-0
• MDL Number: MFCD02629489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0498664
• LogD (pH = 7.4): 3.0498664
• Log P: 3.0498664
• Molar Refractivity: 84.7191 cm^3
• Polarizability: 28.15735 Å^3
• Polar Surface Area: 48.3 Å^2