6-bromohept-6-enenitrile

• ChemBase ID: 86502
• Molecular Formular: C7H10BrN
• Molecular Mass: 188.065
• Monoisotopic Mass: 186.99966133
• SMILES: BrC(=C)CCCCC#N
• Canonical SMILES: N#CCCCCC(=C)Br
• InChI: InChI=1S/C7H10BrN/c1-7(8)5-3-2-4-6-9/h1-5H2
• InChIKey: JFGPFGXVCVBBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromohept-6-enenitrile
• IUPAC Traditional name: 6-bromohept-6-enenitrile
• Synonyms: 6-Bromohept-6-enenitrile

Database IDs

• MDL Number: MFCD00671843
• PubChem SID: 162073618
• PubChem CID: 10442462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2549891
• LogD (pH = 7.4): 2.2549891
• Log P: 2.2549891
• Molar Refractivity: 42.3862 cm^3
• Polarizability: 15.956274 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true