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

C12H13NO3 — CID 18406989

IUPAC2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(C)=O)c(OC)c1
InChIInChI=1S/C12H13NO3/c1-8(14)11(7-13)10-5-4-9(15-2)6-12(10)16-3/h4-6,11H,1-3H3
InChIKeyYUWUJSOWIAFSTQ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.90
Rot. Bonds4

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

2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile (PubChem CID 18406989) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
PubChem CID18406989
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(C)=O)c(OC)c1
InChIInChI=1S/C12H13NO3/c1-8(14)11(7-13)10-5-4-9(15-2)6-12(10)16-3/h4-6,11H,1-3H3
InChIKeyYUWUJSOWIAFSTQ-UHFFFAOYSA-N
XLogP1.90
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
CID 42638797
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
CID 97359073
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
2-(2,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 43151527
3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137198
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile (CID 18406989) is 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile is COc1ccc(C(C#N)C(C)=O)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile?
The InChIKey is YUWUJSOWIAFSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)11(7-13)10-5-4-9(15-2)6-12(10)16-3/h4-6,11H,1-3H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile?
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile has a molecular weight of 219.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 18406989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).