4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid

C12H15N3O5 — CID 90712190

IUPAC4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2c(n1)C1(CCNCC1)OCC2
InChIInChI=1S/C12H15N3O5/c16-9-7-8(10(17)20-18)14-11-12(1-3-13-4-2-12)19-6-5-15(9)11/h7,13,18H,1-6H2
InChIKeyLBPYHTZDNKRXJL-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.52
Rot. Bonds1

About 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid

4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid (PubChem CID 90712190) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid.

Molecular Properties

Compound Name4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid
PubChem CID90712190
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2c(n1)C1(CCNCC1)OCC2
InChIInChI=1S/C12H15N3O5/c16-9-7-8(10(17)20-18)14-11-12(1-3-13-4-2-12)19-6-5-15(9)11/h7,13,18H,1-6H2
InChIKeyLBPYHTZDNKRXJL-UHFFFAOYSA-N
XLogP-0.52
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid?
The IUPAC name of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid (CID 90712190) is 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid.
What is the SMILES notation for 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid?
The canonical SMILES for 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid is O=C(OO)c1cc(=O)n2c(n1)C1(CCNCC1)OCC2.
What is the InChIKey of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid?
The InChIKey is LBPYHTZDNKRXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-9-7-8(10(17)20-18)14-11-12(1-3-13-4-2-12)19-6-5-15(9)11/h7,13,18H,1-6H2.
What are the key properties of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid?
4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid has a molecular weight of 281.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboperoxoic acid is sourced from PubChem (CID 90712190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).