2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile

C14H18ClNO — CID 107886167

IUPAC2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile
SMILESCCCC(C)C(C#N)c1cc(Cl)ccc1OC
InChIInChI=1S/C14H18ClNO/c1-4-5-10(2)13(9-16)12-8-11(15)6-7-14(12)17-3/h6-8,10,13H,4-5H2,1-3H3
InChIKeyVLWPCSORNVGKMR-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.39
Rot. Bonds5

About 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile

2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile (PubChem CID 107886167) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile
PubChem CID107886167
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile
SMILESCCCC(C)C(C#N)c1cc(Cl)ccc1OC
InChIInChI=1S/C14H18ClNO/c1-4-5-10(2)13(9-16)12-8-11(15)6-7-14(12)17-3/h6-8,10,13H,4-5H2,1-3H3
InChIKeyVLWPCSORNVGKMR-UHFFFAOYSA-N
XLogP4.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene
CID 104546269
1-(5-chloro-2-methoxyphenyl)-N-ethyl-2-methylpentan-1-amine
CID 104545976
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
2-(5-chloro-2-methoxyphenyl)-N,3-dimethylhexan-1-amine
CID 114012916
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
2-(3-chlorophenyl)-3-methylhexanenitrile
CID 107886154
1-(5-chloro-2-methoxyphenyl)-2-propylpentan-1-amine
CID 104545774
1-(5-chloro-2-methoxyphenyl)-3-methylhexan-1-amine
CID 115845367
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845507
2-(4-bromobutan-2-yl)-4-chloro-1-methoxybenzene
CID 82093766
2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene
CID 83933115
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile (CID 107886167) is 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile is CCCC(C)C(C#N)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile?
The InChIKey is VLWPCSORNVGKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-4-5-10(2)13(9-16)12-8-11(15)6-7-14(12)17-3/h6-8,10,13H,4-5H2,1-3H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile?
2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile has a molecular weight of 251.76 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile is sourced from PubChem (CID 107886167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).