3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile

C18H17NO — CID 43333910

IUPAC3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2ccccc2C)c(C)c1
InChIInChI=1S/C18H17NO/c1-12-8-9-16(14(3)10-12)18(20)17(11-19)15-7-5-4-6-13(15)2/h4-10,17H,1-3H3
InChIKeyXFKYOJVEMMRZOY-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.10
Rot. Bonds3

About 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile

3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 43333910) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID43333910
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2ccccc2C)c(C)c1
InChIInChI=1S/C18H17NO/c1-12-8-9-16(14(3)10-12)18(20)17(11-19)15-7-5-4-6-13(15)2/h4-10,17H,1-3H3
InChIKeyXFKYOJVEMMRZOY-UHFFFAOYSA-N
XLogP4.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 43156734
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
CID 80745669
2-(2-chlorophenyl)-3-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 62503872
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (CID 43333910) is 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccc(C(=O)C(C#N)c2ccccc2C)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is XFKYOJVEMMRZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-12-8-9-16(14(3)10-12)18(20)17(11-19)15-7-5-4-6-13(15)2/h4-10,17H,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 263.34 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43333910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).