4,6-dioxo-1,3,5-triazinane-2-carboxylate

C4H4N3O4- — CID 46926121

IUPAC4,6-dioxo-1,3,5-triazinane-2-carboxylate
SMILESO=C1NC(=O)NC(C(=O)[O-])N1
InChIInChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/p-1
InChIKeyIRFZLMWJJPULRF-UHFFFAOYSA-M
MW158.09 g/mol
LogP-2.92
Rot. Bonds1

About 4,6-dioxo-1,3,5-triazinane-2-carboxylate

4,6-dioxo-1,3,5-triazinane-2-carboxylate (PubChem CID 46926121) has the molecular formula C4H4N3O4- and a molecular weight of 158.09 g/mol. Its IUPAC name is 4,6-dioxo-1,3,5-triazinane-2-carboxylate.

Molecular Properties

Compound Name4,6-dioxo-1,3,5-triazinane-2-carboxylate
PubChem CID46926121
Molecular FormulaC4H4N3O4-
Molecular Weight158.09 g/mol
Exact Mass158.02
IUPAC Name4,6-dioxo-1,3,5-triazinane-2-carboxylate
SMILESO=C1NC(=O)NC(C(=O)[O-])N1
InChIInChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/p-1
InChIKeyIRFZLMWJJPULRF-UHFFFAOYSA-M
XLogP-2.92
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.09
LogP ≤ 5-2.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-1,3,5-triazinane-2-carboxylate?
The IUPAC name of 4,6-dioxo-1,3,5-triazinane-2-carboxylate (CID 46926121) is 4,6-dioxo-1,3,5-triazinane-2-carboxylate.
What is the SMILES notation for 4,6-dioxo-1,3,5-triazinane-2-carboxylate?
The canonical SMILES for 4,6-dioxo-1,3,5-triazinane-2-carboxylate is O=C1NC(=O)NC(C(=O)[O-])N1.
What is the InChIKey of 4,6-dioxo-1,3,5-triazinane-2-carboxylate?
The InChIKey is IRFZLMWJJPULRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/p-1.
What are the key properties of 4,6-dioxo-1,3,5-triazinane-2-carboxylate?
4,6-dioxo-1,3,5-triazinane-2-carboxylate has a molecular weight of 158.09 g/mol, XLogP of -2.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-1,3,5-triazinane-2-carboxylate is sourced from PubChem (CID 46926121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).