3-(2,6-dioxopiperidin-1-yl)benzoic acid

• ChemBase ID: 34460
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(cc(ccc1)C(=O)O)N1C(=O)CCCC1=O
• Canonical SMILES: O=C1CCCC(=O)N1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H11NO4/c14-10-5-2-6-11(15)13(10)9-4-1-3-8(7-9)12(16)17/h1,3-4,7H,2,5-6H2,(H,16,17)
• InChIKey: BTLKYUBOPCHMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dioxopiperidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(2,6-dioxopiperidin-1-yl)benzoic acid
• Synonyms: 3-(2,6-Dioxopiperidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD02171888
• PubChem SID: 160997767
• PubChem CID: 15041538

CALCULATED PROPERTIES

• Acid pKa: 3.8932555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6218831
• LogD (pH = 7.4): -2.2267487
• Log P: 0.99031454
• Molar Refractivity: 58.8129 cm^3
• Polarizability: 22.469492 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false