2-(3-chlorophenyl)-3-methylhexanenitrile

C13H16ClN — CID 107886154

IUPAC2-(3-chlorophenyl)-3-methylhexanenitrile
SMILESCCCC(C)C(C#N)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN/c1-3-5-10(2)13(9-15)11-6-4-7-12(14)8-11/h4,6-8,10,13H,3,5H2,1-2H3
InChIKeyNRKONOSYYGUURQ-UHFFFAOYSA-N
MW221.73 g/mol
LogP4.38
Rot. Bonds4

About 2-(3-chlorophenyl)-3-methylhexanenitrile

2-(3-chlorophenyl)-3-methylhexanenitrile (PubChem CID 107886154) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-methylhexanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-methylhexanenitrile
PubChem CID107886154
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name2-(3-chlorophenyl)-3-methylhexanenitrile
SMILESCCCC(C)C(C#N)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN/c1-3-5-10(2)13(9-15)11-6-4-7-12(14)8-11/h4,6-8,10,13H,3,5H2,1-2H3
InChIKeyNRKONOSYYGUURQ-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile
CID 155141077
2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile
CID 107886167
4-(3-chlorophenyl)pentanenitrile
CID 83924586
[(1R)-1-(3-chlorophenyl)ethyl]cyanamide
CID 81372417
N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine
CID 107886919
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
2-(3-chlorophenyl)-3-trimethylsilylpropanenitrile
CID 11031921
3-(3-chlorophenyl)pentanenitrile
CID 83685399
2-(3-chlorophenyl)pent-4-enenitrile
CID 14326072
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-methylhexanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-methylhexanenitrile (CID 107886154) is 2-(3-chlorophenyl)-3-methylhexanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-methylhexanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-methylhexanenitrile is CCCC(C)C(C#N)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-methylhexanenitrile?
The InChIKey is NRKONOSYYGUURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-3-5-10(2)13(9-15)11-6-4-7-12(14)8-11/h4,6-8,10,13H,3,5H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-3-methylhexanenitrile?
2-(3-chlorophenyl)-3-methylhexanenitrile has a molecular weight of 221.73 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-methylhexanenitrile is sourced from PubChem (CID 107886154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).