3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile

C12H14ClNO2 — CID 104819043

IUPAC3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCOc1cccc(Cl)c1C(O)C(C)(C)C#N
InChIInChI=1S/C12H14ClNO2/c1-12(2,7-14)11(15)10-8(13)5-4-6-9(10)16-3/h4-6,11,15H,1-3H3
InChIKeyVBTIKIXAZYOJDR-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.93
Rot. Bonds3

About 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 104819043) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID104819043
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCOc1cccc(Cl)c1C(O)C(C)(C)C#N
InChIInChI=1S/C12H14ClNO2/c1-12(2,7-14)11(15)10-8(13)5-4-6-9(10)16-3/h4-6,11,15H,1-3H3
InChIKeyVBTIKIXAZYOJDR-UHFFFAOYSA-N
XLogP2.93
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-methoxyphenyl)-2-methoxyacetonitrile
CID 104819014
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
CID 104819040
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 104819037
1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 115838545
2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417
ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 104818468
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137198
2-(2-chloro-6-methoxyphenyl)-2-(cyclopropylamino)acetonitrile
CID 104816442
(1S)-1-(2-chloro-6-methoxyphenyl)-2-methylpropan-1-amine
CID 130848215
(2-chloro-6-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanol
CID 104817235

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 104819043) is 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile is COc1cccc(Cl)c1C(O)C(C)(C)C#N.
What is the InChIKey of 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is VBTIKIXAZYOJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(2,7-14)11(15)10-8(13)5-4-6-9(10)16-3/h4-6,11,15H,1-3H3.
What are the key properties of 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 239.70 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104819043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).