2-(bromomethyl)-4-ethyloctanenitrile

C11H20BrN — CID 55162459

IUPAC2-(bromomethyl)-4-ethyloctanenitrile
SMILESCCCCC(CC)CC(C#N)CBr
InChIInChI=1S/C11H20BrN/c1-3-5-6-10(4-2)7-11(8-12)9-13/h10-11H,3-8H2,1-2H3
InChIKeyUZLHCNYJGNHHFT-UHFFFAOYSA-N
MW246.19 g/mol
LogP4.13
Rot. Bonds7

About 2-(bromomethyl)-4-ethyloctanenitrile

2-(bromomethyl)-4-ethyloctanenitrile (PubChem CID 55162459) has the molecular formula C11H20BrN and a molecular weight of 246.19 g/mol. Its IUPAC name is 2-(bromomethyl)-4-ethyloctanenitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-ethyloctanenitrile
PubChem CID55162459
Molecular FormulaC11H20BrN
Molecular Weight246.19 g/mol
Exact Mass245.08
IUPAC Name2-(bromomethyl)-4-ethyloctanenitrile
SMILESCCCCC(CC)CC(C#N)CBr
InChIInChI=1S/C11H20BrN/c1-3-5-6-10(4-2)7-11(8-12)9-13/h10-11H,3-8H2,1-2H3
InChIKeyUZLHCNYJGNHHFT-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 54.13
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

1-bromo-2-(bromomethyl)-4-ethyloctane
CID 79453093
(5S)-3,5-diethylnonane;methane
CID 159387669
5,9-diethyl-7-(2-ethylpentyl)tridecane
CID 170533070
3-tert-butyl-5-ethyl-2,2-dimethylnonane;ethane
CID 143303166
(2S,4S)-N-[(2S,4S)-2,4-diethyloctyl]-2,4-diethyloctan-1-amine
CID 97464990
(2S,4S)-N-[(2R,4R)-2,4-diethyloctyl]-2,4-diethyloctan-1-amine
CID 97464987
2-(chloromethyl)hexanenitrile
CID 63215232
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
5,8,10-triethylpentadecane
CID 123791231
2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
4-(bromomethyl)octane
CID 24880888

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-ethyloctanenitrile?
The IUPAC name of 2-(bromomethyl)-4-ethyloctanenitrile (CID 55162459) is 2-(bromomethyl)-4-ethyloctanenitrile.
What is the SMILES notation for 2-(bromomethyl)-4-ethyloctanenitrile?
The canonical SMILES for 2-(bromomethyl)-4-ethyloctanenitrile is CCCCC(CC)CC(C#N)CBr.
What is the InChIKey of 2-(bromomethyl)-4-ethyloctanenitrile?
The InChIKey is UZLHCNYJGNHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN/c1-3-5-6-10(4-2)7-11(8-12)9-13/h10-11H,3-8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-ethyloctanenitrile?
2-(bromomethyl)-4-ethyloctanenitrile has a molecular weight of 246.19 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-ethyloctanenitrile is sourced from PubChem (CID 55162459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).