4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione

C8H9N3O2 — CID 70630980

IUPAC4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1C1C=CC=CC1
InChIInChI=1S/C8H9N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-4,6H,5H2,(H,9,12)(H,10,13)
InChIKeyUYOPGCIBPSJVAT-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.08
Rot. Bonds1

About 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione

4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione (PubChem CID 70630980) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione
PubChem CID70630980
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1C1C=CC=CC1
InChIInChI=1S/C8H9N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-4,6H,5H2,(H,9,12)(H,10,13)
InChIKeyUYOPGCIBPSJVAT-UHFFFAOYSA-N
XLogP-0.08
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione (CID 70630980) is 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1C1C=CC=CC1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione?
The InChIKey is UYOPGCIBPSJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-4,6H,5H2,(H,9,12)(H,10,13).
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione?
4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione has a molecular weight of 179.18 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 70630980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).