3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile

C15H7Cl4NO — CID 63525402

IUPAC3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl4NO/c16-9-2-4-12(17)10(6-9)15(21)11(7-20)8-1-3-13(18)14(19)5-8/h1-6,11H
InChIKeyKZMKPZSVJRGXQX-UHFFFAOYSA-N
MW359.04 g/mol
LogP5.79
Rot. Bonds3

About 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile

3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 63525402) has the molecular formula C15H7Cl4NO and a molecular weight of 359.04 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
PubChem CID63525402
Molecular FormulaC15H7Cl4NO
Molecular Weight359.04 g/mol
Exact Mass356.93
IUPAC Name3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl4NO/c16-9-2-4-12(17)10(6-9)15(21)11(7-20)8-1-3-13(18)14(19)5-8/h1-6,11H
InChIKeyKZMKPZSVJRGXQX-UHFFFAOYSA-N
XLogP5.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.04
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 107988507
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
CID 43157311
2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
CID 142535134
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
CID 114373083
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid
CID 15014724

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile (CID 63525402) is 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is KZMKPZSVJRGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl4NO/c16-9-2-4-12(17)10(6-9)15(21)11(7-20)8-1-3-13(18)14(19)5-8/h1-6,11H.
What are the key properties of 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 359.04 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 63525402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).