4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile

C14H5Cl3N2O — CID 142771220

IUPAC4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1C#N
InChIInChI=1S/C14H5Cl3N2O/c15-11-4-13(17)14(5-12(11)16)20-10-2-1-8(6-18)9(3-10)7-19/h1-5H
InChIKeyCCGHSIXYBLUFEF-UHFFFAOYSA-N
MW323.57 g/mol
LogP5.18
Rot. Bonds2

About 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile

4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile (PubChem CID 142771220) has the molecular formula C14H5Cl3N2O and a molecular weight of 323.57 g/mol. Its IUPAC name is 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
PubChem CID142771220
Molecular FormulaC14H5Cl3N2O
Molecular Weight323.57 g/mol
Exact Mass321.95
IUPAC Name4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1C#N
InChIInChI=1S/C14H5Cl3N2O/c15-11-4-13(17)14(5-12(11)16)20-10-2-1-8(6-18)9(3-10)7-19/h1-5H
InChIKeyCCGHSIXYBLUFEF-UHFFFAOYSA-N
XLogP5.18
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile
CID 115499780
2-amino-5-(2,5-dichlorophenoxy)benzonitrile
CID 115499728
2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 81152393
4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine
CID 106748304

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile (CID 142771220) is 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1C#N.
What is the InChIKey of 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is CCGHSIXYBLUFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl3N2O/c15-11-4-13(17)14(5-12(11)16)20-10-2-1-8(6-18)9(3-10)7-19/h1-5H.
What are the key properties of 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile?
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 323.57 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 142771220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).