2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile

C13H13Cl2NO — CID 13374432

IUPAC2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
SMILESCC(C)CC(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO/c1-8(2)5-13(17)11(7-16)10-4-3-9(14)6-12(10)15/h3-4,6,8,11H,5H2,1-2H3
InChIKeyYAKZQTUQZCNFMT-UHFFFAOYSA-N
MW270.16 g/mol
LogP4.22
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile

2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile (PubChem CID 13374432) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
PubChem CID13374432
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
SMILESCC(C)CC(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO/c1-8(2)5-13(17)11(7-16)10-4-3-9(14)6-12(10)15/h3-4,6,8,11H,5H2,1-2H3
InChIKeyYAKZQTUQZCNFMT-UHFFFAOYSA-N
XLogP4.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile
CID 114874950
2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985528
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
CID 43334418
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
CID 63038645
3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 81110130
2-(2,4-dichlorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334414
2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 43334391
N-[cyano-(2,4-dichlorophenyl)methyl]acetamide
CID 83543201
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile (CID 13374432) is 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile is CC(C)CC(=O)C(C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile?
The InChIKey is YAKZQTUQZCNFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO/c1-8(2)5-13(17)11(7-16)10-4-3-9(14)6-12(10)15/h3-4,6,8,11H,5H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile?
2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile has a molecular weight of 270.16 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile is sourced from PubChem (CID 13374432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).