4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate

C4H5N3O5 — CID 141327896

IUPAC4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate
SMILESO.O=C(O)c1nc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C4H3N3O4.H2O/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);1H2
InChIKeyBLLKBRNGPJBWQK-UHFFFAOYSA-N
MW175.10 g/mol
LogP-2.67
Rot. Bonds1

About 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate

4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate (PubChem CID 141327896) has the molecular formula C4H5N3O5 and a molecular weight of 175.10 g/mol. Its IUPAC name is 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate
PubChem CID141327896
Molecular FormulaC4H5N3O5
Molecular Weight175.10 g/mol
Exact Mass175.02
IUPAC Name4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate
SMILESO.O=C(O)c1nc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C4H3N3O4.H2O/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);1H2
InChIKeyBLLKBRNGPJBWQK-UHFFFAOYSA-N
XLogP-2.67
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.10
LogP ≤ 5-2.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate?
The IUPAC name of 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate (CID 141327896) is 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate.
What is the SMILES notation for 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate?
The canonical SMILES for 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate is O.O=C(O)c1nc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate?
The InChIKey is BLLKBRNGPJBWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O4.H2O/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);1H2.
What are the key properties of 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate?
4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate has a molecular weight of 175.10 g/mol, XLogP of -2.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate is sourced from PubChem (CID 141327896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).