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

• ChemBase ID: 122977
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1(c2cc(C(=O)OC)ccc2)c(ccc1)C=O
• Canonical SMILES: COC(=O)c1cccc(c1)n1cccc1C=O
• InChI: InChI=1S/C13H11NO3/c1-17-13(16)10-4-2-5-11(8-10)14-7-3-6-12(14)9-15/h2-9H,1H3
• InChIKey: ZEDIMIWDNJGXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-formyl-1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 3-(2-formylpyrrol-1-yl)benzoate
• Synonyms: methyl 3-(2-formyl-1H-pyrrol-1-yl)benzoate

Database IDs

• PubChem SID: 162217330
• PubChem CID: 17604923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1491
• LogD (pH = 7.4): 2.1491
• Log P: 2.1491
• Molar Refractivity: 74.2972 cm^3
• Polarizability: 24.623617 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true