5-methyl-2,6-dioxopyrimidine-5-carboxylic acid

C6H6N2O4 — CID 150737298

IUPAC5-methyl-2,6-dioxopyrimidine-5-carboxylic acid
SMILESCC1(C(=O)O)C=NC(=O)NC1=O
InChIInChI=1S/C6H6N2O4/c1-6(4(10)11)2-7-5(12)8-3(6)9/h2H,1H3,(H,10,11)(H,8,9,12)
InChIKeyJTBSMGHVWBZELN-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.60
Rot. Bonds1

About 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid

5-methyl-2,6-dioxopyrimidine-5-carboxylic acid (PubChem CID 150737298) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2,6-dioxopyrimidine-5-carboxylic acid
PubChem CID150737298
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name5-methyl-2,6-dioxopyrimidine-5-carboxylic acid
SMILESCC1(C(=O)O)C=NC(=O)NC1=O
InChIInChI=1S/C6H6N2O4/c1-6(4(10)11)2-7-5(12)8-3(6)9/h2H,1H3,(H,10,11)(H,8,9,12)
InChIKeyJTBSMGHVWBZELN-UHFFFAOYSA-N
XLogP-0.60
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-2,6-dioxopyrimidine-5-carboxylic acid
CID 150344785
5-Amino-2,6-dioxopyrimidine-5-carboxylic acid
CID 150339884
1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid
CID 78174624

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid (CID 150737298) is 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid is CC1(C(=O)O)C=NC(=O)NC1=O.
What is the InChIKey of 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid?
The InChIKey is JTBSMGHVWBZELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-6(4(10)11)2-7-5(12)8-3(6)9/h2H,1H3,(H,10,11)(H,8,9,12).
What are the key properties of 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid?
5-methyl-2,6-dioxopyrimidine-5-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,6-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 150737298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).