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

C9H7N3O2 — CID 160652744

IUPACcyclohexa-2,5-diene-1,4-dione;triazine
SMILESO=C1C=CC(=O)C=C1.c1cnnnc1
InChIInChI=1S/C6H4O2.C3H3N3/c7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1/h1-4H;1-3H
InChIKeyRKQDYUVLNSWMTA-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.12
Rot. Bonds

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

cyclohexa-2,5-diene-1,4-dione;triazine (PubChem CID 160652744) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;triazine.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;triazine
PubChem CID160652744
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Namecyclohexa-2,5-diene-1,4-dione;triazine
SMILESO=C1C=CC(=O)C=C1.c1cnnnc1
InChIInChI=1S/C6H4O2.C3H3N3/c7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1/h1-4H;1-3H
InChIKeyRKQDYUVLNSWMTA-UHFFFAOYSA-N
XLogP0.12
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.12
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 cyclohexa-2,5-diene-1,4-dione;triazine?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;triazine (CID 160652744) is cyclohexa-2,5-diene-1,4-dione;triazine.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;triazine?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;triazine is O=C1C=CC(=O)C=C1.c1cnnnc1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;triazine?
The InChIKey is RKQDYUVLNSWMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C3H3N3/c7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1/h1-4H;1-3H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;triazine?
cyclohexa-2,5-diene-1,4-dione;triazine has a molecular weight of 189.17 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;triazine is sourced from PubChem (CID 160652744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).