2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile

C13H5Cl4NO — CID 60677682

IUPAC2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H5Cl4NO/c14-8-2-1-3-12(7(8)6-18)19-13-5-10(16)9(15)4-11(13)17/h1-5H
InChIKeyRVQFXKCBSLGAEQ-UHFFFAOYSA-N
MW333.00 g/mol
LogP5.96
Rot. Bonds2

About 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile

2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile (PubChem CID 60677682) has the molecular formula C13H5Cl4NO and a molecular weight of 333.00 g/mol. Its IUPAC name is 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile
PubChem CID60677682
Molecular FormulaC13H5Cl4NO
Molecular Weight333.00 g/mol
Exact Mass330.91
IUPAC Name2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H5Cl4NO/c14-8-2-1-3-12(7(8)6-18)19-13-5-10(16)9(15)4-11(13)17/h1-5H
InChIKeyRVQFXKCBSLGAEQ-UHFFFAOYSA-N
XLogP5.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.00
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(2-chlorophenoxy)benzonitrile
CID 60701753
2-chloro-6-[6-(3-chloro-2-cyanophenoxy)naphthalen-2-yl]oxybenzonitrile
CID 58559891
2-chloro-6-(2-methoxy-4-methylphenoxy)benzonitrile
CID 60701774
2-chloro-6-(2,4-dibromophenoxy)benzonitrile
CID 60678698
2-(2-tert-butylphenoxy)-6-chlorobenzonitrile
CID 63510707
2-(2-amino-4-methylphenoxy)-6-chlorobenzonitrile
CID 62497150
2-(3-chloro-2-cyanophenoxy)-4-methylbenzoic acid
CID 62496708
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
2-(3-chloro-2-cyanophenoxy)-4-fluorobenzoic acid
CID 107016561
2-(3-chloro-2-cyanophenoxy)-5-fluorobenzoic acid
CID 115298124
2-(2,4-dichlorophenoxy)-6-methylbenzonitrile
CID 21429560
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile?
The IUPAC name of 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile (CID 60677682) is 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile?
The canonical SMILES for 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile is N#Cc1c(Cl)cccc1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile?
The InChIKey is RVQFXKCBSLGAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl4NO/c14-8-2-1-3-12(7(8)6-18)19-13-5-10(16)9(15)4-11(13)17/h1-5H.
What are the key properties of 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile?
2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile has a molecular weight of 333.00 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile is sourced from PubChem (CID 60677682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).