ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

• ChemBase ID: 61259
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: N1(C(=O)C=CC1=O)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C13H11NO4/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-8-12(14)16/h3-8H,2H2,1H3
• InChIKey: DISBFDYIBYWYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(2,5-dioxopyrrol-1-yl)benzoate
• Synonyms: Ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate; Ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-benzoate

Database IDs

• CAS Number: 14794-06-0
• MDL Number: MFCD00022580
• PubChem SID: 162027000
• PubChem CID: 286520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6060157
• LogD (pH = 7.4): 1.6060165
• Log P: 1.6060165
• Molar Refractivity: 64.7996 cm^3
• Polarizability: 24.291002 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.157

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%