3-hydroxy-3-(2-methoxyphenyl)butanenitrile

C11H13NO2 — CID 79117864

IUPAC3-hydroxy-3-(2-methoxyphenyl)butanenitrile
SMILESCOc1ccccc1C(C)(O)CC#N
InChIInChI=1S/C11H13NO2/c1-11(13,7-8-12)9-5-3-4-6-10(9)14-2/h3-6,13H,7H2,1-2H3
InChIKeyZWNAIEIWWJYSOH-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.82
Rot. Bonds3

About 3-hydroxy-3-(2-methoxyphenyl)butanenitrile

3-hydroxy-3-(2-methoxyphenyl)butanenitrile (PubChem CID 79117864) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-hydroxy-3-(2-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(2-methoxyphenyl)butanenitrile
PubChem CID79117864
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-hydroxy-3-(2-methoxyphenyl)butanenitrile
SMILESCOc1ccccc1C(C)(O)CC#N
InChIInChI=1S/C11H13NO2/c1-11(13,7-8-12)9-5-3-4-6-10(9)14-2/h3-6,13H,7H2,1-2H3
InChIKeyZWNAIEIWWJYSOH-UHFFFAOYSA-N
XLogP1.82
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-methoxyphenyl)butan-2-ol
CID 93303591
2-(2-methoxyphenyl)-4-methylpent-4-en-2-ol
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3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile
CID 79130467
tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
CID 125467754
2-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 591994
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
3-(2-methoxyphenyl)-2,2,4,4-tetramethylpentan-3-ol
CID 606344
1-methoxy-2-(2-methoxypropan-2-yl)benzene
CID 58091763
1-(2,6-dichlorophenyl)-2-(2-methoxyphenyl)propan-2-ol
CID 65144676
2-(2-methoxyphenyl)-4-methylsulfonylbutan-2-ol
CID 65145061
3-(2-methoxyphenyl)penta-1,4-diyn-3-ol
CID 11056360
1-(2,6-dimethoxyphenyl)-1-(2-methoxyphenyl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-methoxyphenyl)butanenitrile?
The IUPAC name of 3-hydroxy-3-(2-methoxyphenyl)butanenitrile (CID 79117864) is 3-hydroxy-3-(2-methoxyphenyl)butanenitrile.
What is the SMILES notation for 3-hydroxy-3-(2-methoxyphenyl)butanenitrile?
The canonical SMILES for 3-hydroxy-3-(2-methoxyphenyl)butanenitrile is COc1ccccc1C(C)(O)CC#N.
What is the InChIKey of 3-hydroxy-3-(2-methoxyphenyl)butanenitrile?
The InChIKey is ZWNAIEIWWJYSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(13,7-8-12)9-5-3-4-6-10(9)14-2/h3-6,13H,7H2,1-2H3.
What are the key properties of 3-hydroxy-3-(2-methoxyphenyl)butanenitrile?
3-hydroxy-3-(2-methoxyphenyl)butanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-methoxyphenyl)butanenitrile is sourced from PubChem (CID 79117864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).