3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile

C14H14ClNO2 — CID 79566028

IUPAC3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCC2CCCC2=O)c(Cl)c1
InChIInChI=1S/C14H14ClNO2/c15-12-8-10(9-16)4-5-14(12)18-7-6-11-2-1-3-13(11)17/h4-5,8,11H,1-3,6-7H2
InChIKeyDVTAHMVGEGASOT-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.35
Rot. Bonds4

About 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile

3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile (PubChem CID 79566028) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
PubChem CID79566028
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCC2CCCC2=O)c(Cl)c1
InChIInChI=1S/C14H14ClNO2/c15-12-8-10(9-16)4-5-14(12)18-7-6-11-2-1-3-13(11)17/h4-5,8,11H,1-3,6-7H2
InChIKeyDVTAHMVGEGASOT-UHFFFAOYSA-N
XLogP3.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromo-2-chlorophenoxy)ethyl]cyclopentan-1-one
CID 79566329
3-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
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3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
CID 103603446
3-chloro-4-(cyclohexylmethoxy)benzonitrile
CID 60667232
2-fluoro-6-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
CID 79565850
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782
2-[2-(4-chloro-3-fluorophenoxy)ethyl]cyclopentan-1-one
CID 82707034
3-chloro-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 60667254
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
CID 114197110
3-chloro-4-cyclopentyloxybenzonitrile
CID 58439107
3-chloro-4-(2-phenylethoxy)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile (CID 79566028) is 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile is N#Cc1ccc(OCCC2CCCC2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile?
The InChIKey is DVTAHMVGEGASOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c15-12-8-10(9-16)4-5-14(12)18-7-6-11-2-1-3-13(11)17/h4-5,8,11H,1-3,6-7H2.
What are the key properties of 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile?
3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile has a molecular weight of 263.72 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile is sourced from PubChem (CID 79566028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).