4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile

C14H18ClNO — CID 83940496

IUPAC4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile
SMILESCOc1c(C)cc(Cl)c(C)c1C(C)CCC#N
InChIInChI=1S/C14H18ClNO/c1-9(6-5-7-16)13-11(3)12(15)8-10(2)14(13)17-4/h8-9H,5-6H2,1-4H3
InChIKeyARUIWUZYXDKYRD-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.37
Rot. Bonds4

About 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile

4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile (PubChem CID 83940496) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile.

Molecular Properties

Compound Name4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile
PubChem CID83940496
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile
SMILESCOc1c(C)cc(Cl)c(C)c1C(C)CCC#N
InChIInChI=1S/C14H18ClNO/c1-9(6-5-7-16)13-11(3)12(15)8-10(2)14(13)17-4/h8-9H,5-6H2,1-4H3
InChIKeyARUIWUZYXDKYRD-UHFFFAOYSA-N
XLogP4.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)propyl]propane-1,3-diamine
CID 83940446
4-(2,3,5,6-tetramethylphenyl)pentanenitrile
CID 83941445
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)heptan-1-amine
CID 83940441
methyl 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)propyl]cyclopropane-1-carboxylate
CID 83940553
4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile
CID 116910085
4-(dimethylamino)-4-(2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116910149
6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
CID 83940459
3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
CID 84791711
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)ethanamine
CID 84693142
4-(2,3,4-trimethoxyphenyl)pentanenitrile
CID 83934096

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile?
The IUPAC name of 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile (CID 83940496) is 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile.
What is the SMILES notation for 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile?
The canonical SMILES for 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile is COc1c(C)cc(Cl)c(C)c1C(C)CCC#N.
What is the InChIKey of 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile?
The InChIKey is ARUIWUZYXDKYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9(6-5-7-16)13-11(3)12(15)8-10(2)14(13)17-4/h8-9H,5-6H2,1-4H3.
What are the key properties of 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile?
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile has a molecular weight of 251.76 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile is sourced from PubChem (CID 83940496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).