5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid

C6H9N3O4 — CID 70331558

IUPAC5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
SMILESCCN1C(=O)NC(C(=O)O)NC1=O
InChIInChI=1S/C6H9N3O4/c1-2-9-5(12)7-3(4(10)11)8-6(9)13/h3H,2H2,1H3,(H,7,12)(H,8,13)(H,10,11)
InChIKeyZKVKHNDSPUEIPW-UHFFFAOYSA-N
MW187.15 g/mol
LogP-0.85
Rot. Bonds2

About 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid

5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid (PubChem CID 70331558) has the molecular formula C6H9N3O4 and a molecular weight of 187.15 g/mol. Its IUPAC name is 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
PubChem CID70331558
Molecular FormulaC6H9N3O4
Molecular Weight187.15 g/mol
Exact Mass187.06
IUPAC Name5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
SMILESCCN1C(=O)NC(C(=O)O)NC1=O
InChIInChI=1S/C6H9N3O4/c1-2-9-5(12)7-3(4(10)11)8-6(9)13/h3H,2H2,1H3,(H,7,12)(H,8,13)(H,10,11)
InChIKeyZKVKHNDSPUEIPW-UHFFFAOYSA-N
XLogP-0.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid?
The IUPAC name of 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid (CID 70331558) is 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid?
The canonical SMILES for 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid is CCN1C(=O)NC(C(=O)O)NC1=O.
What is the InChIKey of 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid?
The InChIKey is ZKVKHNDSPUEIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-2-9-5(12)7-3(4(10)11)8-6(9)13/h3H,2H2,1H3,(H,7,12)(H,8,13)(H,10,11).
What are the key properties of 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid?
5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid has a molecular weight of 187.15 g/mol, XLogP of -0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid is sourced from PubChem (CID 70331558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).