tert-butyl 4-bromo-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate

• ChemBase ID: 291371
• Molecular Formular: C9H12BrNO3
• Molecular Mass: 262.10048
• Monoisotopic Mass: 261.00005525
• SMILES: O=C(N1C(=O)C=C(Br)C1)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(=CC1=O)Br)OC(C)(C)C
• InChI: InChI=1S/C9H12BrNO3/c1-9(2,3)14-8(13)11-5-6(10)4-7(11)12/h4H,5H2,1-3H3
• InChIKey: BPZPSQDKVBXRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromo-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromo-2-oxo-5H-pyrrole-1-carboxylate
• Synonyms: tert-Butyl 4-bromo-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate

Database IDs

• CAS Number: 947407-87-6
• MDL Number: MFCD16036709
• PubChem SID: 180676902
• PubChem CID: 16751530

CALCULATED PROPERTIES

• Acid pKa: 8.352026
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6368424
• LogD (pH = 7.4): 1.5915278
• Log P: 1.6374518
• Molar Refractivity: 55.7265 cm^3
• Polarizability: 21.24954 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%