2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile

C16H19Cl2NO — CID 82985528

IUPAC2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO/c1-3-5-11(6-4-2)16(20)14(10-19)13-8-7-12(17)9-15(13)18/h7-9,11,14H,3-6H2,1-2H3
InChIKeyBPPWMUSMEVTVEQ-UHFFFAOYSA-N
MW312.24 g/mol
LogP5.39
Rot. Bonds7

About 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile

2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile (PubChem CID 82985528) has the molecular formula C16H19Cl2NO and a molecular weight of 312.24 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
PubChem CID82985528
Molecular FormulaC16H19Cl2NO
Molecular Weight312.24 g/mol
Exact Mass311.08
IUPAC Name2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO/c1-3-5-11(6-4-2)16(20)14(10-19)13-8-7-12(17)9-15(13)18/h7-9,11,14H,3-6H2,1-2H3
InChIKeyBPPWMUSMEVTVEQ-UHFFFAOYSA-N
XLogP5.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.24
LogP ≤ 55.39
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)-5-methyl-3-oxoheptanenitrile
CID 114874950
2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985348
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
CID 63038645
2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
CID 43334418
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
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-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile (CID 82985528) is 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile is CCCC(CCC)C(=O)C(C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile?
The InChIKey is BPPWMUSMEVTVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO/c1-3-5-11(6-4-2)16(20)14(10-19)13-8-7-12(17)9-15(13)18/h7-9,11,14H,3-6H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile?
2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile has a molecular weight of 312.24 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile is sourced from PubChem (CID 82985528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).