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

C5H5N3O4 — CID 89300388

IUPAC5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
SMILESCn1c(=O)nc(C(=O)O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c1-8-4(11)6-2(3(9)10)7-5(8)12/h1H3,(H,9,10)(H,6,7,11,12)
InChIKeyOLVWCGCAUHADIV-UHFFFAOYSA-N
MW171.11 g/mol
LogP-1.83
Rot. Bonds1

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

5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid (PubChem CID 89300388) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
PubChem CID89300388
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
SMILESCn1c(=O)nc(C(=O)O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c1-8-4(11)6-2(3(9)10)7-5(8)12/h1H3,(H,9,10)(H,6,7,11,12)
InChIKeyOLVWCGCAUHADIV-UHFFFAOYSA-N
XLogP-1.83
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Oteracil
CID 4604
methyl 5-ethyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
CID 58730534
5-ethyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
CID 59550722
2-[6-(Dimethylamino)-2,4-dioxo-1,3,5-triazin-1-yl]acetic acid
CID 59889573
2-(2,4-Dioxo-1,3,5-triazin-1-yl)acetic acid
CID 118972651
5-methyl-4-methylidene-6-oxo-1H-1,3,5-triazine-2-carboxylic acid
CID 136960320
4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydrate
CID 141327896
potassium;4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid;hydride
CID 173141373
4,6-dioxo-(4,6-13C2,1,3,5-15N3)1H-1,3,5-triazine-2-carboxylic acid
CID 46782654
4,6-dioxo-(1,3,5-15N3)1H-1,3,5-triazine-2-carboxylic acid
CID 168445004

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid?
The IUPAC name of 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid (CID 89300388) is 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid?
The canonical SMILES for 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid is Cn1c(=O)nc(C(=O)O)[nH]c1=O.
What is the InChIKey of 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid?
The InChIKey is OLVWCGCAUHADIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-8-4(11)6-2(3(9)10)7-5(8)12/h1H3,(H,9,10)(H,6,7,11,12).
What are the key properties of 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid?
5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid has a molecular weight of 171.11 g/mol, XLogP of -1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 89300388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).