4-(2,6-dimethylphenoxy)-3-oxobutanenitrile

C12H13NO2 — CID 82076706

IUPAC4-(2,6-dimethylphenoxy)-3-oxobutanenitrile
SMILESCc1cccc(C)c1OCC(=O)CC#N
InChIInChI=1S/C12H13NO2/c1-9-4-3-5-10(2)12(9)15-8-11(14)6-7-13/h3-5H,6,8H2,1-2H3
InChIKeyIGIQELUCMVIOSI-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.17
Rot. Bonds4

About 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile

4-(2,6-dimethylphenoxy)-3-oxobutanenitrile (PubChem CID 82076706) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-3-oxobutanenitrile
PubChem CID82076706
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(2,6-dimethylphenoxy)-3-oxobutanenitrile
SMILESCc1cccc(C)c1OCC(=O)CC#N
InChIInChI=1S/C12H13NO2/c1-9-4-3-5-10(2)12(9)15-8-11(14)6-7-13/h3-5H,6,8H2,1-2H3
InChIKeyIGIQELUCMVIOSI-UHFFFAOYSA-N
XLogP2.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile?
The IUPAC name of 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile (CID 82076706) is 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile is Cc1cccc(C)c1OCC(=O)CC#N.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile?
The InChIKey is IGIQELUCMVIOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-4-3-5-10(2)12(9)15-8-11(14)6-7-13/h3-5H,6,8H2,1-2H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile?
4-(2,6-dimethylphenoxy)-3-oxobutanenitrile has a molecular weight of 203.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-3-oxobutanenitrile is sourced from PubChem (CID 82076706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).