4,6-dioxo-1H-1,3,5-triazine-2-carboxylate

C4H2N3O4- — CID 3748774

IUPAC4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
SMILESO=C([O-])c1nc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)/p-1
InChIKeyRYYCJUAHISIHTL-UHFFFAOYSA-M
MW156.08 g/mol
LogP-3.18
Rot. Bonds1

About 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate

4,6-dioxo-1H-1,3,5-triazine-2-carboxylate (PubChem CID 3748774) has the molecular formula C4H2N3O4- and a molecular weight of 156.08 g/mol. Its IUPAC name is 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Name4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
PubChem CID3748774
Molecular FormulaC4H2N3O4-
Molecular Weight156.08 g/mol
Exact Mass156.01
IUPAC Name4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
SMILESO=C([O-])c1nc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)/p-1
InChIKeyRYYCJUAHISIHTL-UHFFFAOYSA-M
XLogP-3.18
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.08
LogP ≤ 5-3.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate?
The IUPAC name of 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate (CID 3748774) is 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate?
The canonical SMILES for 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate is O=C([O-])c1nc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate?
The InChIKey is RYYCJUAHISIHTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)/p-1.
What are the key properties of 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate?
4,6-dioxo-1H-1,3,5-triazine-2-carboxylate has a molecular weight of 156.08 g/mol, XLogP of -3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 3748774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).