(3R)-3,4-dibromo-1-cyanocyclopentane-1-carboxamide

• ChemBase ID: 83474
• Molecular Formular: C7H8Br2N2O
• Molecular Mass: 295.95922
• Monoisotopic Mass: 293.90033689
• SMILES: N#CC1(C(=O)N)C[C@@H](Br)C(C1)Br
• Canonical SMILES: BrC1CC(C[C@H]1Br)(C#N)C(=O)N
• InChI: InChI=1S/C7H8Br2N2O/c8-4-1-7(3-10,6(11)12)2-5(4)9/h4-5H,1-2H2,(H2,11,12)/t4-,5?,7?/m1/s1
• InChIKey: AJRQOPKXIAMEGM-QUFRVKJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4-dibromo-1-cyanocyclopentane-1-carboxamide
• IUPAC Traditional name: (3R)-3,4-dibromo-1-cyanocyclopentane-1-carboxamide
• Synonyms: 3,4-dibromo-1-cyanocyclopentane-1-carboxamide

Database IDs

• MDL Number: MFCD00101788
• PubChem SID: 162070592
• PubChem CID: 45933842

CALCULATED PROPERTIES

• Acid pKa: 8.11454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0637915
• LogD (pH = 7.4): 1.1214206
• Log P: 1.0628531
• Molar Refractivity: 51.3646 cm^3
• Polarizability: 19.944553 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true