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

• ChemBase ID: 311547
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C15H15NO3/c1-10-7-13(9-17)11(2)16(10)14-6-4-5-12(8-14)15(18)19-3/h4-9H,1-3H3
• InChIKey: KWYZOIKSORDZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 428473-45-4
• MDL Number: MFCD02604825

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: 28.151417 Å^3
• Polar Surface Area: 48.3 Å^2