4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile

C14H17NO — CID 62831018

IUPAC4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
SMILESCCC(C)C(=O)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C14H17NO/c1-4-11(3)14(16)13(9-15)12-7-5-10(2)6-8-12/h5-8,11,13H,4H2,1-3H3
InChIKeyUHRGIGOYRYIILN-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.22
Rot. Bonds4

About 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile

4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile (PubChem CID 62831018) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile.

Molecular Properties

Compound Name4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
PubChem CID62831018
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
SMILESCCC(C)C(=O)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C14H17NO/c1-4-11(3)14(16)13(9-15)12-7-5-10(2)6-8-12/h5-8,11,13H,4H2,1-3H3
InChIKeyUHRGIGOYRYIILN-UHFFFAOYSA-N
XLogP3.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile
CID 43156880
2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
CID 62902246
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
CID 43156922
2-cyano-N-methyl-2-(4-methylphenyl)acetamide
CID 130010975
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile?
The IUPAC name of 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile (CID 62831018) is 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile.
What is the SMILES notation for 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile?
The canonical SMILES for 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile is CCC(C)C(=O)C(C#N)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile?
The InChIKey is UHRGIGOYRYIILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-4-11(3)14(16)13(9-15)12-7-5-10(2)6-8-12/h5-8,11,13H,4H2,1-3H3.
What are the key properties of 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile?
4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile has a molecular weight of 215.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile is sourced from PubChem (CID 62831018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).