3-chloro-4-(cyclohexylmethoxy)benzonitrile

C14H16ClNO — CID 60667232

IUPAC3-chloro-4-(cyclohexylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCCCC2)c(Cl)c1
InChIInChI=1S/C14H16ClNO/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h6-8,11H,1-5,10H2
InChIKeyHXIXZBYVXFDFFH-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.17
Rot. Bonds3

About 3-chloro-4-(cyclohexylmethoxy)benzonitrile

3-chloro-4-(cyclohexylmethoxy)benzonitrile (PubChem CID 60667232) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-chloro-4-(cyclohexylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(cyclohexylmethoxy)benzonitrile
PubChem CID60667232
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-chloro-4-(cyclohexylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCCCC2)c(Cl)c1
InChIInChI=1S/C14H16ClNO/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h6-8,11H,1-5,10H2
InChIKeyHXIXZBYVXFDFFH-UHFFFAOYSA-N
XLogP4.17
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
CID 114197110
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
3-chloro-4-cyclopentyloxybenzonitrile
CID 58439107
3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile
CID 136529998
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorobenzonitrile
CID 79552038
3-chloro-4-(cyclobutylmethoxy)aniline
CID 65459362
3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
CID 103603446
[3-chloro-4-(cyclobutylmethoxy)phenyl]methanol
CID 65459443
3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
CID 79566028
3-chloro-4-(cyclopropylmethoxy)aniline
CID 19626993
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
2-bromo-1-chloro-3-(cyclohexylmethoxy)benzene
CID 156587194

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyclohexylmethoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(cyclohexylmethoxy)benzonitrile (CID 60667232) is 3-chloro-4-(cyclohexylmethoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(cyclohexylmethoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(cyclohexylmethoxy)benzonitrile is N#Cc1ccc(OCC2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(cyclohexylmethoxy)benzonitrile?
The InChIKey is HXIXZBYVXFDFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h6-8,11H,1-5,10H2.
What are the key properties of 3-chloro-4-(cyclohexylmethoxy)benzonitrile?
3-chloro-4-(cyclohexylmethoxy)benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyclohexylmethoxy)benzonitrile is sourced from PubChem (CID 60667232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).