3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile

C13H16ClNO — CID 116927395

IUPAC3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1CCC#N
InChIInChI=1S/C13H16ClNO/c1-8-9(2)13(16-4)11(6-5-7-15)10(3)12(8)14/h5-6H2,1-4H3
InChIKeyJXVKODCTLIGWIM-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.73
Rot. Bonds3

About 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile

3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile (PubChem CID 116927395) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile
PubChem CID116927395
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1CCC#N
InChIInChI=1S/C13H16ClNO/c1-8-9(2)13(16-4)11(6-5-7-15)10(3)12(8)14/h5-6H2,1-4H3
InChIKeyJXVKODCTLIGWIM-UHFFFAOYSA-N
XLogP3.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
2-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)acetonitrile
CID 115110965
2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N-ethyl-N-methylethanamine
CID 115259671
N-[2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethyl]propan-2-amine
CID 116925315
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 117114761
N-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]ethanamine
CID 115259388
3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
CID 84791711
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde
CID 115223010
3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile
CID 142496645
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine
CID 116925360

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile?
The IUPAC name of 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile (CID 116927395) is 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile?
The canonical SMILES for 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile is COc1c(C)c(C)c(Cl)c(C)c1CCC#N.
What is the InChIKey of 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile?
The InChIKey is JXVKODCTLIGWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-8-9(2)13(16-4)11(6-5-7-15)10(3)12(8)14/h5-6H2,1-4H3.
What are the key properties of 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile?
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile has a molecular weight of 237.73 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile is sourced from PubChem (CID 116927395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).