methyl 4-(2-formyl-1H-pyrrol-1-yl)benzoate

• ChemBase ID: 124264
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1(c(ccc1)C=O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)n1cccc1C=O
• InChI: InChI=1S/C13H11NO3/c1-17-13(16)10-4-6-11(7-5-10)14-8-2-3-12(14)9-15/h2-9H,1H3
• InChIKey: FWTQPUKJGKHTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-formyl-1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(2-formylpyrrol-1-yl)benzoate
• Synonyms: methyl 4-(2-formyl-1H-pyrrol-1-yl)benzoate

Database IDs

• PubChem SID: 162218617
• PubChem CID: 19798505

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: 24.623907 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true