2-(chloromethyl)-6-methylheptanenitrile

C9H16ClN — CID 83168468

IUPAC2-(chloromethyl)-6-methylheptanenitrile
SMILESCC(C)CCCC(C#N)CCl
InChIInChI=1S/C9H16ClN/c1-8(2)4-3-5-9(6-10)7-11/h8-9H,3-6H2,1-2H3
InChIKeyYQVCPVDDQWMYCX-UHFFFAOYSA-N
MW173.69 g/mol
LogP3.19
Rot. Bonds5

About 2-(chloromethyl)-6-methylheptanenitrile

2-(chloromethyl)-6-methylheptanenitrile (PubChem CID 83168468) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methylheptanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-6-methylheptanenitrile
PubChem CID83168468
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name2-(chloromethyl)-6-methylheptanenitrile
SMILESCC(C)CCCC(C#N)CCl
InChIInChI=1S/C9H16ClN/c1-8(2)4-3-5-9(6-10)7-11/h8-9H,3-6H2,1-2H3
InChIKeyYQVCPVDDQWMYCX-UHFFFAOYSA-N
XLogP3.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 53.19
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)hexanenitrile
CID 63215232
2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butanenitrile
CID 112591735
2-(bromomethyl)-5-methylhexanenitrile
CID 63215432
6-methylheptanenitrile
CID 22036153
2,6-dimethylheptanedinitrile
CID 15584321
6-methylheptan-2-ylsilane
CID 174300964
3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile
CID 86616731
CID 175745189
CID 175745189
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile
CID 141391731
5-methyl-2-(methylamino)hexanenitrile
CID 131187113

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methylheptanenitrile?
The IUPAC name of 2-(chloromethyl)-6-methylheptanenitrile (CID 83168468) is 2-(chloromethyl)-6-methylheptanenitrile.
What is the SMILES notation for 2-(chloromethyl)-6-methylheptanenitrile?
The canonical SMILES for 2-(chloromethyl)-6-methylheptanenitrile is CC(C)CCCC(C#N)CCl.
What is the InChIKey of 2-(chloromethyl)-6-methylheptanenitrile?
The InChIKey is YQVCPVDDQWMYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN/c1-8(2)4-3-5-9(6-10)7-11/h8-9H,3-6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6-methylheptanenitrile?
2-(chloromethyl)-6-methylheptanenitrile has a molecular weight of 173.69 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methylheptanenitrile is sourced from PubChem (CID 83168468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).