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

C13H6Cl3NO — CID 514871

IUPAC5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
SMILESN#Cc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl3NO/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6H
InChIKeyXIJAMFINYREQMF-UHFFFAOYSA-N
MW298.56 g/mol
LogP5.31
Rot. Bonds2

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

5-chloro-2-(3,4-dichlorophenoxy)benzonitrile (PubChem CID 514871) has the molecular formula C13H6Cl3NO and a molecular weight of 298.56 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
PubChem CID514871
Molecular FormulaC13H6Cl3NO
Molecular Weight298.56 g/mol
Exact Mass296.95
IUPAC Name5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
SMILESN#Cc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl3NO/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6H
InChIKeyXIJAMFINYREQMF-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-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
5-chloro-2-(3-chlorophenoxy)benzonitrile
CID 63512022
2-(6-bromonaphthalen-2-yl)oxy-5-chlorobenzonitrile
CID 63512034
5-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 64602337
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
4-(4-chloro-2-cyanophenoxy)benzamide
CID 62493065
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
4-(2,5-dichlorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320716
2-amino-5-(2,5-dichlorophenoxy)benzonitrile
CID 115499728
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile?
The IUPAC name of 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile (CID 514871) is 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile?
The canonical SMILES for 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile is N#Cc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile?
The InChIKey is XIJAMFINYREQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6H.
What are the key properties of 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile?
5-chloro-2-(3,4-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 5-chloro-2-(3,4-dichlorophenoxy)benzonitrile is sourced from PubChem (CID 514871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).