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

C13H14ClNO — CID 43156880

IUPAC2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile
SMILESCCC(C)C(=O)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO/c1-3-9(2)13(16)12(8-15)10-4-6-11(14)7-5-10/h4-7,9,12H,3H2,1-2H3
InChIKeyXLFWJXHGIORWJO-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.56
Rot. Bonds4

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

2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile (PubChem CID 43156880) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile
PubChem CID43156880
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile
SMILESCCC(C)C(=O)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO/c1-3-9(2)13(16)12(8-15)10-4-6-11(14)7-5-10/h4-7,9,12H,3H2,1-2H3
InChIKeyXLFWJXHGIORWJO-UHFFFAOYSA-N
XLogP3.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
CID 62831018
2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
CID 62902246
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
CID 43156922
(2R)-2-(4-chlorophenyl)-4-methoxy-3-oxobutanenitrile
CID 41137891
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
3-(4-chlorophenyl)-2-ethylbutanenitrile
CID 174281848
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile (CID 43156880) is 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile is CCC(C)C(=O)C(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile?
The InChIKey is XLFWJXHGIORWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-3-9(2)13(16)12(8-15)10-4-6-11(14)7-5-10/h4-7,9,12H,3H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile?
2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile has a molecular weight of 235.71 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile is sourced from PubChem (CID 43156880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).