3-chloro-4-(2,5-dichlorophenoxy)benzonitrile

C13H6Cl3NO — CID 55223268

IUPAC3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl3NO/c14-9-2-3-10(15)13(6-9)18-12-4-1-8(7-17)5-11(12)16/h1-6H
InChIKeyMWJXWKDXEMBZAR-UHFFFAOYSA-N
MW298.56 g/mol
LogP5.31
Rot. Bonds2

About 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile

3-chloro-4-(2,5-dichlorophenoxy)benzonitrile (PubChem CID 55223268) has the molecular formula C13H6Cl3NO and a molecular weight of 298.56 g/mol. Its IUPAC name is 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
PubChem CID55223268
Molecular FormulaC13H6Cl3NO
Molecular Weight298.56 g/mol
Exact Mass296.95
IUPAC Name3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl3NO/c14-9-2-3-10(15)13(6-9)18-12-4-1-8(7-17)5-11(12)16/h1-6H
InChIKeyMWJXWKDXEMBZAR-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

4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
5-cyano-2-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 59548939
3-(2,5-dichlorophenoxy)benzonitrile
CID 86153533
4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
CID 55180064
4-(2-chloro-4-fluorophenoxy)-3-fluorobenzonitrile
CID 54880085
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
CID 142764853
3-chloro-4-(4-iodophenoxy)benzonitrile
CID 55221862
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107658012
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile (CID 55223268) is 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile is N#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile?
The InChIKey is MWJXWKDXEMBZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO/c14-9-2-3-10(15)13(6-9)18-12-4-1-8(7-17)5-11(12)16/h1-6H.
What are the key properties of 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile?
3-chloro-4-(2,5-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 3-chloro-4-(2,5-dichlorophenoxy)benzonitrile is sourced from PubChem (CID 55223268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).