2-(bromomethyl)-5-methylhexanenitrile

C8H14BrN — CID 63215432

IUPAC2-(bromomethyl)-5-methylhexanenitrile
SMILESCC(C)CCC(C#N)CBr
InChIInChI=1S/C8H14BrN/c1-7(2)3-4-8(5-9)6-10/h7-8H,3-5H2,1-2H3
InChIKeyKDLIEBDKYHYLNF-UHFFFAOYSA-N
MW204.11 g/mol
LogP2.96
Rot. Bonds4

About 2-(bromomethyl)-5-methylhexanenitrile

2-(bromomethyl)-5-methylhexanenitrile (PubChem CID 63215432) has the molecular formula C8H14BrN and a molecular weight of 204.11 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methylhexanenitrile.

Molecular Properties

Compound Name2-(bromomethyl)-5-methylhexanenitrile
PubChem CID63215432
Molecular FormulaC8H14BrN
Molecular Weight204.11 g/mol
Exact Mass203.03
IUPAC Name2-(bromomethyl)-5-methylhexanenitrile
SMILESCC(C)CCC(C#N)CBr
InChIInChI=1S/C8H14BrN/c1-7(2)3-4-8(5-9)6-10/h7-8H,3-5H2,1-2H3
InChIKeyKDLIEBDKYHYLNF-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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-(bromomethyl)-4-propoxybutanenitrile
CID 106457590
2-(chloromethyl)-6-methylheptanenitrile
CID 83168468
2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile
CID 104567054
2-(bromomethyl)-4-ethyloctanenitrile
CID 55162459
2-methoxy-5-methylhexanenitrile
CID 130959387
5-methyl-2-(methylamino)hexanenitrile
CID 131187113
2-ethenyl-5-methylhexanenitrile
CID 173094032
undecane-1,3,6,9,11-pentacarbonitrile
CID 170446650
(2S,4R)-4-bromo-2-methylpentanenitrile
CID 124509329
2-bromo-5-methylhexane
CID 15716192
6-methylheptanenitrile
CID 22036153
acetonitrile;3-methylbutan-1-ol;hydrate
CID 87881666

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-methylhexanenitrile?
The IUPAC name of 2-(bromomethyl)-5-methylhexanenitrile (CID 63215432) is 2-(bromomethyl)-5-methylhexanenitrile.
What is the SMILES notation for 2-(bromomethyl)-5-methylhexanenitrile?
The canonical SMILES for 2-(bromomethyl)-5-methylhexanenitrile is CC(C)CCC(C#N)CBr.
What is the InChIKey of 2-(bromomethyl)-5-methylhexanenitrile?
The InChIKey is KDLIEBDKYHYLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN/c1-7(2)3-4-8(5-9)6-10/h7-8H,3-5H2,1-2H3.
What are the key properties of 2-(bromomethyl)-5-methylhexanenitrile?
2-(bromomethyl)-5-methylhexanenitrile has a molecular weight of 204.11 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-methylhexanenitrile is sourced from PubChem (CID 63215432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).