2-chloro-4-(2,4-dichlorophenoxy)benzonitrile

C13H6Cl3NO — CID 21429570

IUPAC2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C13H6Cl3NO/c14-9-2-4-13(12(16)5-9)18-10-3-1-8(7-17)11(15)6-10/h1-6H
InChIKeyPYNMENONJKHJQL-UHFFFAOYSA-N
MW298.56 g/mol
LogP5.31
Rot. Bonds2

About 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile

2-chloro-4-(2,4-dichlorophenoxy)benzonitrile (PubChem CID 21429570) has the molecular formula C13H6Cl3NO and a molecular weight of 298.56 g/mol. Its IUPAC name is 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
PubChem CID21429570
Molecular FormulaC13H6Cl3NO
Molecular Weight298.56 g/mol
Exact Mass296.95
IUPAC Name2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C13H6Cl3NO/c14-9-2-4-13(12(16)5-9)18-10-3-1-8(7-17)11(15)6-10/h1-6H
InChIKeyPYNMENONJKHJQL-UHFFFAOYSA-N
XLogP5.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
5-chloro-2-(3-chlorophenoxy)benzonitrile
CID 63512022
2-chloro-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
CID 102724001
4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
CID 115401793
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
2-(6-bromonaphthalen-2-yl)oxy-5-chlorobenzonitrile
CID 63512034
4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 81152393
methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate
CID 54298244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile (CID 21429570) is 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile?
The InChIKey is PYNMENONJKHJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO/c14-9-2-4-13(12(16)5-9)18-10-3-1-8(7-17)11(15)6-10/h1-6H.
What are the key properties of 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile?
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile has a molecular weight of 298.56 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-dichlorophenoxy)benzonitrile is sourced from PubChem (CID 21429570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).