4-(2-oxopyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 16393
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N1(C(=O)CCC1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C11H11NO2/c13-8-9-3-5-10(6-4-9)12-7-1-2-11(12)14/h3-6,8H,1-2,7H2
• InChIKey: VADZUJOCSAESJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)benzaldehyde
• Synonyms: 4-(2-oxopyrrolidin-1-yl)benzaldehyde; 4-(2-oxo-1-pyrrolidinyl)benzaldehyde; 4-(2-Oxo-pyrrolidin-1-yl)-benzaldehyde

Database IDs

• CAS Number: 36151-45-8
• MDL Number: MFCD00454011
• PubChem SID: 160979700
• PubChem CID: 2794706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0145276
• LogD (pH = 7.4): 1.0145276
• Log P: 1.0145276
• Molar Refractivity: 53.5162 cm^3
• Polarizability: 20.05633 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%