2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile

C15H19NO — CID 62902246

IUPAC2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
SMILESCCC(C)C(=O)C(C#N)c1ccc(C)c(C)c1
InChIInChI=1S/C15H19NO/c1-5-10(2)15(17)14(9-16)13-7-6-11(3)12(4)8-13/h6-8,10,14H,5H2,1-4H3
InChIKeyLJHAPXYNDACODV-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.53
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile

2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile (PubChem CID 62902246) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
PubChem CID62902246
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
SMILESCCC(C)C(=O)C(C#N)c1ccc(C)c(C)c1
InChIInChI=1S/C15H19NO/c1-5-10(2)15(17)14(9-16)13-7-6-11(3)12(4)8-13/h6-8,10,14H,5H2,1-4H3
InChIKeyLJHAPXYNDACODV-UHFFFAOYSA-N
XLogP3.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
CID 62831018
2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile
CID 43156880
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
CID 79136546
2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62903500
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
CID 43156922
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile
CID 114825770

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile (CID 62902246) is 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile is CCC(C)C(=O)C(C#N)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile?
The InChIKey is LJHAPXYNDACODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-5-10(2)15(17)14(9-16)13-7-6-11(3)12(4)8-13/h6-8,10,14H,5H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile?
2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile has a molecular weight of 229.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile is sourced from PubChem (CID 62902246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).