2-(chloromethyl)hexanenitrile

C7H12ClN — CID 63215232

IUPAC2-(chloromethyl)hexanenitrile
SMILESCCCCC(C#N)CCl
InChIInChI=1S/C7H12ClN/c1-2-3-4-7(5-8)6-9/h7H,2-5H2,1H3
InChIKeyHQGUMADIIBSUMR-UHFFFAOYSA-N
MW145.63 g/mol
LogP2.56
Rot. Bonds4

About 2-(chloromethyl)hexanenitrile

2-(chloromethyl)hexanenitrile (PubChem CID 63215232) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is 2-(chloromethyl)hexanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)hexanenitrile
PubChem CID63215232
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC Name2-(chloromethyl)hexanenitrile
SMILESCCCCC(C#N)CCl
InChIInChI=1S/C7H12ClN/c1-2-3-4-7(5-8)6-9/h7H,2-5H2,1H3
InChIKeyHQGUMADIIBSUMR-UHFFFAOYSA-N
XLogP2.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 52.56
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-(chloromethyl)-6-methylheptanenitrile
CID 83168468
2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2-butylheptanedinitrile
CID 175152726
2-propylhexadecanenitrile
CID 54538320
2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile
CID 112591735
2-(hydroxymethyl)undecanenitrile
CID 63215515
2-methoxyhexanenitrile
CID 13225791
2-(methoxymethyl)-4-methyloctanenitrile
CID 170183796
2-(bromomethyl)-4-ethyloctanenitrile
CID 55162459
2-[(4-methoxyphenyl)methyl]hexanenitrile
CID 132506369
3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile
CID 86616731

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)hexanenitrile?
The IUPAC name of 2-(chloromethyl)hexanenitrile (CID 63215232) is 2-(chloromethyl)hexanenitrile.
What is the SMILES notation for 2-(chloromethyl)hexanenitrile?
The canonical SMILES for 2-(chloromethyl)hexanenitrile is CCCCC(C#N)CCl.
What is the InChIKey of 2-(chloromethyl)hexanenitrile?
The InChIKey is HQGUMADIIBSUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN/c1-2-3-4-7(5-8)6-9/h7H,2-5H2,1H3.
What are the key properties of 2-(chloromethyl)hexanenitrile?
2-(chloromethyl)hexanenitrile has a molecular weight of 145.63 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)hexanenitrile is sourced from PubChem (CID 63215232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).