4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione

C9H6ClN3O2 — CID 174403202

IUPAC4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione
SMILESClc1ccnnn1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C3H2ClN3/c7-5-1-2-6(8)4-3-5;4-3-1-2-5-7-6-3/h1-4H;1-2H
InChIKeyCNPVPEAWEPNMSZ-UHFFFAOYSA-N
MW223.62 g/mol
LogP0.78
Rot. Bonds

About 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione

4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione (PubChem CID 174403202) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione
PubChem CID174403202
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione
SMILESClc1ccnnn1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C3H2ClN3/c7-5-1-2-6(8)4-3-5;4-3-1-2-5-7-6-3/h1-4H;1-2H
InChIKeyCNPVPEAWEPNMSZ-UHFFFAOYSA-N
XLogP0.78
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione (CID 174403202) is 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione is Clc1ccnnn1.O=C1C=CC(=O)C=C1.
What is the InChIKey of 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CNPVPEAWEPNMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C3H2ClN3/c7-5-1-2-6(8)4-3-5;4-3-1-2-5-7-6-3/h1-4H;1-2H.
What are the key properties of 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione?
4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione has a molecular weight of 223.62 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorotriazine;cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174403202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).