2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile

C13H15NO3 — CID 42638797

IUPAC2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
SMILESCOc1cc(C)c(C(C#N)C(C)=O)c(OC)c1
InChIInChI=1S/C13H15NO3/c1-8-5-10(16-3)6-12(17-4)13(8)11(7-14)9(2)15/h5-6,11H,1-4H3
InChIKeyQPYYJCGUMYCXDI-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.21
Rot. Bonds4

About 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile

2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile (PubChem CID 42638797) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
PubChem CID42638797
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
SMILESCOc1cc(C)c(C(C#N)C(C)=O)c(OC)c1
InChIInChI=1S/C13H15NO3/c1-8-5-10(16-3)6-12(17-4)13(8)11(7-14)9(2)15/h5-6,11H,1-4H3
InChIKeyQPYYJCGUMYCXDI-UHFFFAOYSA-N
XLogP2.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
CID 86312414
5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116940763
N-[1-(2,4-dimethoxy-6-methylphenyl)-2-hydroxyethyl]-N-methylacetamide
CID 116860900
2-amino-2-(2,4,6-trimethoxyphenyl)acetonitrile
CID 43344273
2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile
CID 116923746
1-chloro-1-(2,4-dimethoxy-6-methylphenyl)-N-methylmethanamine
CID 116962144
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
2-bromo-1-(2,4-dimethoxy-6-methylphenyl)ethanol
CID 116863258

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile?
The IUPAC name of 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile (CID 42638797) is 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile is COc1cc(C)c(C(C#N)C(C)=O)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile?
The InChIKey is QPYYJCGUMYCXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-5-10(16-3)6-12(17-4)13(8)11(7-14)9(2)15/h5-6,11H,1-4H3.
What are the key properties of 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile?
2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 42638797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).