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

C16H9Cl3N2O3 — CID 122656820

IUPAC3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESCOc1cccc(OC)c1Oc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl
InChIInChI=1S/C16H9Cl3N2O3/c1-22-10-4-3-5-11(23-2)15(10)24-16-13(18)9(7-21)8(6-20)12(17)14(16)19/h3-5H,1-2H3
InChIKeyYCOZMDJJLOTREI-UHFFFAOYSA-N
MW383.62 g/mol
LogP5.20
Rot. Bonds4

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

3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 122656820) has the molecular formula C16H9Cl3N2O3 and a molecular weight of 383.62 g/mol. Its IUPAC name is 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile
PubChem CID122656820
Molecular FormulaC16H9Cl3N2O3
Molecular Weight383.62 g/mol
Exact Mass381.97
IUPAC Name3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESCOc1cccc(OC)c1Oc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl
InChIInChI=1S/C16H9Cl3N2O3/c1-22-10-4-3-5-11(23-2)15(10)24-16-13(18)9(7-21)8(6-20)12(17)14(16)19/h3-5H,1-2H3
InChIKeyYCOZMDJJLOTREI-UHFFFAOYSA-N
XLogP5.20
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,6-trichloro-5-(2,6-dichlorophenoxy)benzene-1,2-dicarbonitrile
CID 135378944
1,2-dichloro-3-(2,6-dimethoxyphenoxy)benzene
CID 173291827
5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 171980747
3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile
CID 155755522
2-chloro-6-(2-methoxy-4-methylphenoxy)benzonitrile
CID 60701774
4-chloro-8-methoxycinnoline-3-carbonitrile
CID 83889131
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
4-(2-tert-butylphenoxy)-3,6-dichloro-5-hydroxybenzene-1,2-dicarbonitrile
CID 155755514
4-chloro-7-methoxybenzo[h]quinoline-3-carbonitrile
CID 69374001
4-chloro-2,6-dimethoxybenzonitrile
CID 71485579
4,8-dimethoxynaphthalene-1-carbonitrile
CID 86178787
2-methoxynaphthalene-1,4-dicarbonitrile
CID 169050362

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile (CID 122656820) is 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile is COc1cccc(OC)c1Oc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl.
What is the InChIKey of 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is YCOZMDJJLOTREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N2O3/c1-22-10-4-3-5-11(23-2)15(10)24-16-13(18)9(7-21)8(6-20)12(17)14(16)19/h3-5H,1-2H3.
What are the key properties of 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile?
3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 383.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-5-(2,6-dimethoxyphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 122656820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).