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

C14H15Cl2NO — CID 114874950

IUPAC2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile
SMILESCCC(C)CC(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2NO/c1-3-9(2)6-14(18)12(8-17)11-5-4-10(15)7-13(11)16/h4-5,7,9,12H,3,6H2,1-2H3
InChIKeyYTIBEVQBNVYXMI-UHFFFAOYSA-N
MW284.19 g/mol
LogP4.61
Rot. Bonds5

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

2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile (PubChem CID 114874950) has the molecular formula C14H15Cl2NO and a molecular weight of 284.19 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile
PubChem CID114874950
Molecular FormulaC14H15Cl2NO
Molecular Weight284.19 g/mol
Exact Mass283.05
IUPAC Name2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile
SMILESCCC(C)CC(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2NO/c1-3-9(2)6-14(18)12(8-17)11-5-4-10(15)7-13(11)16/h4-5,7,9,12H,3,6H2,1-2H3
InChIKeyYTIBEVQBNVYXMI-UHFFFAOYSA-N
XLogP4.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
CID 13374432
2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985528
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
CID 63038645
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
CID 43334418
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
2-(2,4-dichlorophenyl)pentan-3-ol
CID 79297929

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile (CID 114874950) is 2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile is CCC(C)CC(=O)C(C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile?
The InChIKey is YTIBEVQBNVYXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO/c1-3-9(2)6-14(18)12(8-17)11-5-4-10(15)7-13(11)16/h4-5,7,9,12H,3,6H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile?
2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile has a molecular weight of 284.19 g/mol, XLogP of 4.61, 5 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-oxoheptanenitrile is sourced from PubChem (CID 114874950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).