3-(3-chlorophenyl)pentanenitrile

C11H12ClN — CID 83685399

IUPAC3-(3-chlorophenyl)pentanenitrile
SMILESCCC(CC#N)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClN/c1-2-9(6-7-13)10-4-3-5-11(12)8-10/h3-5,8-9H,2,6H2,1H3
InChIKeyVFBQXFKDZVMFLX-UHFFFAOYSA-N
MW193.68 g/mol
LogP3.75
Rot. Bonds3

About 3-(3-chlorophenyl)pentanenitrile

3-(3-chlorophenyl)pentanenitrile (PubChem CID 83685399) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 3-(3-chlorophenyl)pentanenitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)pentanenitrile
PubChem CID83685399
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name3-(3-chlorophenyl)pentanenitrile
SMILESCCC(CC#N)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClN/c1-2-9(6-7-13)10-4-3-5-11(12)8-10/h3-5,8-9H,2,6H2,1H3
InChIKeyVFBQXFKDZVMFLX-UHFFFAOYSA-N
XLogP3.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
3-(3-methylphenyl)pentanedinitrile
CID 20546281
3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile
CID 55174518
5-(3-chlorophenyl)nonane-3,7-diamine
CID 170889684
4-(3-chlorophenyl)pentanenitrile
CID 83924586
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
2-(3-chlorophenyl)-3-methylhexanenitrile
CID 107886154
3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile
CID 61413201
3-hex-5-yn-3-ylphenol
CID 83930314
2-(3-chlorophenyl)-3-trimethylsilylpropanenitrile
CID 11031921
[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
CID 175190095

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)pentanenitrile?
The IUPAC name of 3-(3-chlorophenyl)pentanenitrile (CID 83685399) is 3-(3-chlorophenyl)pentanenitrile.
What is the SMILES notation for 3-(3-chlorophenyl)pentanenitrile?
The canonical SMILES for 3-(3-chlorophenyl)pentanenitrile is CCC(CC#N)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)pentanenitrile?
The InChIKey is VFBQXFKDZVMFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-2-9(6-7-13)10-4-3-5-11(12)8-10/h3-5,8-9H,2,6H2,1H3.
What are the key properties of 3-(3-chlorophenyl)pentanenitrile?
3-(3-chlorophenyl)pentanenitrile has a molecular weight of 193.68 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)pentanenitrile is sourced from PubChem (CID 83685399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).