1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine

C6H3Cl3N2 — CID 20843740

IUPAC1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine
SMILESCl/N=C1/C=C/C(=N\Cl)C=C1Cl
InChIInChI=1S/C6H3Cl3N2/c7-5-3-4(10-8)1-2-6(5)11-9/h1-3H/b10-4+,11-6-
InChIKeyIIGYYCVYWIGCPW-UTCXXODYSA-N
MW209.46 g/mol
LogP2.87
Rot. Bonds

About 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine

1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine (PubChem CID 20843740) has the molecular formula C6H3Cl3N2 and a molecular weight of 209.46 g/mol. Its IUPAC name is 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine
PubChem CID20843740
Molecular FormulaC6H3Cl3N2
Molecular Weight209.46 g/mol
Exact Mass207.94
IUPAC Name1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine
SMILESCl/N=C1/C=C/C(=N\Cl)C=C1Cl
InChIInChI=1S/C6H3Cl3N2/c7-5-3-4(10-8)1-2-6(5)11-9/h1-3H/b10-4+,11-6-
InChIKeyIIGYYCVYWIGCPW-UTCXXODYSA-N
XLogP2.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine (CID 20843740) is 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine is Cl/N=C1/C=C/C(=N\Cl)C=C1Cl.
What is the InChIKey of 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine?
The InChIKey is IIGYYCVYWIGCPW-UTCXXODYSA-N. The full InChI is InChI=1S/C6H3Cl3N2/c7-5-3-4(10-8)1-2-6(5)11-9/h1-3H/b10-4+,11-6-.
What are the key properties of 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine?
1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine has a molecular weight of 209.46 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N,2-trichlorocyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 20843740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).