2-bromo-2-ethylhexanenitrile

C8H14BrN — CID 83085484

IUPAC2-bromo-2-ethylhexanenitrile
SMILESCCCCC(Br)(C#N)CC
InChIInChI=1S/C8H14BrN/c1-3-5-6-8(9,4-2)7-10/h3-6H2,1-2H3
InChIKeyPMMRGKRHKWYWMG-UHFFFAOYSA-N
MW204.11 g/mol
LogP3.24
Rot. Bonds4

About 2-bromo-2-ethylhexanenitrile

2-bromo-2-ethylhexanenitrile (PubChem CID 83085484) has the molecular formula C8H14BrN and a molecular weight of 204.11 g/mol. Its IUPAC name is 2-bromo-2-ethylhexanenitrile.

Molecular Properties

Compound Name2-bromo-2-ethylhexanenitrile
PubChem CID83085484
Molecular FormulaC8H14BrN
Molecular Weight204.11 g/mol
Exact Mass203.03
IUPAC Name2-bromo-2-ethylhexanenitrile
SMILESCCCCC(Br)(C#N)CC
InChIInChI=1S/C8H14BrN/c1-3-5-6-8(9,4-2)7-10/h3-6H2,1-2H3
InChIKeyPMMRGKRHKWYWMG-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-methylhexanenitrile
CID 57197936
3-bromo-3-ethylheptane
CID 13112056
5-bromo-5-butylnonane
CID 23146783
2-ethyl-2-methoxyhexanenitrile
CID 15495966
2-hydroxy-2-methylhexanenitrile
CID 10942429
silane;1,1,1-tribromopentane
CID 158012938
3-bromo-3-ethylpent-1-yne
CID 176903718
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
ethane;2-fluoro-2-methylhexane
CID 142890341
2-(dimethylamino)-2-phenylhexanenitrile
CID 44719412
2-butyl-2-[difluoro(methyl)silyl]propanedinitrile
CID 140812693
2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile
CID 146319899

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethylhexanenitrile?
The IUPAC name of 2-bromo-2-ethylhexanenitrile (CID 83085484) is 2-bromo-2-ethylhexanenitrile.
What is the SMILES notation for 2-bromo-2-ethylhexanenitrile?
The canonical SMILES for 2-bromo-2-ethylhexanenitrile is CCCCC(Br)(C#N)CC.
What is the InChIKey of 2-bromo-2-ethylhexanenitrile?
The InChIKey is PMMRGKRHKWYWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN/c1-3-5-6-8(9,4-2)7-10/h3-6H2,1-2H3.
What are the key properties of 2-bromo-2-ethylhexanenitrile?
2-bromo-2-ethylhexanenitrile has a molecular weight of 204.11 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethylhexanenitrile is sourced from PubChem (CID 83085484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).