2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene

C15H8Cl4N2 — CID 87862791

IUPAC2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene
SMILESCc1ccccc1.N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C8Cl4N2.C7H8/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14;1-7-5-3-2-4-6-7/h;2-6H,1H3
InChIKeyJJGLLEPARRUADQ-UHFFFAOYSA-N
MW358.06 g/mol
LogP6.04
Rot. Bonds

About 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene

2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene (PubChem CID 87862791) has the molecular formula C15H8Cl4N2 and a molecular weight of 358.06 g/mol. Its IUPAC name is 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene.

Molecular Properties

Compound Name2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene
PubChem CID87862791
Molecular FormulaC15H8Cl4N2
Molecular Weight358.06 g/mol
Exact Mass355.94
IUPAC Name2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene
SMILESCc1ccccc1.N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C8Cl4N2.C7H8/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14;1-7-5-3-2-4-6-7/h;2-6H,1H3
InChIKeyJJGLLEPARRUADQ-UHFFFAOYSA-N
XLogP6.04
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.06
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene?
The IUPAC name of 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene (CID 87862791) is 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene.
What is the SMILES notation for 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene?
The canonical SMILES for 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene is Cc1ccccc1.N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl.
What is the InChIKey of 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene?
The InChIKey is JJGLLEPARRUADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl4N2.C7H8/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14;1-7-5-3-2-4-6-7/h;2-6H,1H3.
What are the key properties of 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene?
2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene has a molecular weight of 358.06 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene is sourced from PubChem (CID 87862791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).