3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile

C14H3Cl5N2O — CID 135378944

IUPAC3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(Oc2c(Cl)cccc2Cl)c(Cl)c1C#N
InChIInChI=1S/C14H3Cl5N2O/c15-8-2-1-3-9(16)13(8)22-14-11(18)7(5-21)6(4-20)10(17)12(14)19/h1-3H
InChIKeyBZFKWMBKDZKMNE-UHFFFAOYSA-N
MW392.46 g/mol
LogP6.49
Rot. Bonds2

About 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile

3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile (PubChem CID 135378944) has the molecular formula C14H3Cl5N2O and a molecular weight of 392.46 g/mol. Its IUPAC name is 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile
PubChem CID135378944
Molecular FormulaC14H3Cl5N2O
Molecular Weight392.46 g/mol
Exact Mass389.87
IUPAC Name3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(Oc2c(Cl)cccc2Cl)c(Cl)c1C#N
InChIInChI=1S/C14H3Cl5N2O/c15-8-2-1-3-9(16)13(8)22-14-11(18)7(5-21)6(4-20)10(17)12(14)19/h1-3H
InChIKeyBZFKWMBKDZKMNE-UHFFFAOYSA-N
XLogP6.49
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 56.49
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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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile (CID 135378944) is 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile is N#Cc1c(Cl)c(Cl)c(Oc2c(Cl)cccc2Cl)c(Cl)c1C#N.
What is the InChIKey of 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is BZFKWMBKDZKMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3Cl5N2O/c15-8-2-1-3-9(16)13(8)22-14-11(18)7(5-21)6(4-20)10(17)12(14)19/h1-3H.
What are the key properties of 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile?
3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 392.46 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 135378944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).