3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile

C11H13NO3 — CID 5163746

IUPAC3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
SMILESCOc1ccc(C(O)CC#N)c(OC)c1
InChIInChI=1S/C11H13NO3/c1-14-8-3-4-9(10(13)5-6-12)11(7-8)15-2/h3-4,7,10,13H,5H2,1-2H3
InChIKeyIUKWEGHGWPYGPX-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.65
Rot. Bonds4

About 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile

3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile (PubChem CID 5163746) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
PubChem CID5163746
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
SMILESCOc1ccc(C(O)CC#N)c(OC)c1
InChIInChI=1S/C11H13NO3/c1-14-8-3-4-9(10(13)5-6-12)11(7-8)15-2/h3-4,7,10,13H,5H2,1-2H3
InChIKeyIUKWEGHGWPYGPX-UHFFFAOYSA-N
XLogP1.65
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile
CID 130534305
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
1-(2,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61088835
1-(2,4-dimethoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816972
4-amino-1-(2,4-dimethoxyphenyl)butan-1-ol
CID 112507580
1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol
CID 65131405
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
1-(2,4-dimethoxyphenyl)-3-methylpentan-1-ol
CID 65150825
3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137198
1-(2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 62537327
2-(2,2-difluoroethoxy)-1-(2,4-dimethoxyphenyl)ethanol
CID 82007414

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile (CID 5163746) is 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile is COc1ccc(C(O)CC#N)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile?
The InChIKey is IUKWEGHGWPYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-14-8-3-4-9(10(13)5-6-12)11(7-8)15-2/h3-4,7,10,13H,5H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile?
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile has a molecular weight of 207.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 5163746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).