2-(3-bromo-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile

• ChemBase ID: 250824
• Molecular Formular: C9H7BrN2OS
• Molecular Mass: 271.13368
• Monoisotopic Mass: 269.94624585
• SMILES: N1(c2c(C#N)ccs2)C(=O)C(CC1)Br
• Canonical SMILES: N#Cc1ccsc1N1CCC(C1=O)Br
• InChI: InChI=1S/C9H7BrN2OS/c10-7-1-3-12(8(7)13)9-6(5-11)2-4-14-9/h2,4,7H,1,3H2
• InChIKey: WIHIWFOGDKWMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-(3-bromo-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
• Synonyms: 2-(3-bromo-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD07687981
• PubChem SID: 164306734
• PubChem CID: 16226816

CALCULATED PROPERTIES

• Acid pKa: 18.456877
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7007865
• LogD (pH = 7.4): 1.7007865
• Log P: 1.7007865
• Molar Refractivity: 56.4026 cm^3
• Polarizability: 21.5895 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%