4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid

C9H6N2O4 — CID 123917274

IUPAC4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2ccccc2n1
InChIInChI=1S/C9H6N2O4/c12-8-5-6(9(13)15-14)10-7-3-1-2-4-11(7)8/h1-5,14H
InChIKeyCUHRMSNGLHRYAY-UHFFFAOYSA-N
MW206.16 g/mol
LogP0.32
Rot. Bonds1

About 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid

4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid (PubChem CID 123917274) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid.

Molecular Properties

Compound Name4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid
PubChem CID123917274
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2ccccc2n1
InChIInChI=1S/C9H6N2O4/c12-8-5-6(9(13)15-14)10-7-3-1-2-4-11(7)8/h1-5,14H
InChIKeyCUHRMSNGLHRYAY-UHFFFAOYSA-N
XLogP0.32
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid?
The IUPAC name of 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid (CID 123917274) is 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid.
What is the SMILES notation for 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid?
The canonical SMILES for 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid is O=C(OO)c1cc(=O)n2ccccc2n1.
What is the InChIKey of 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid?
The InChIKey is CUHRMSNGLHRYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c12-8-5-6(9(13)15-14)10-7-3-1-2-4-11(7)8/h1-5,14H.
What are the key properties of 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid?
4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid has a molecular weight of 206.16 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopyrido[1,2-a]pyrimidine-2-carboperoxoic acid is sourced from PubChem (CID 123917274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).