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

C11H12N2O5 — CID 90992138

IUPAC4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2c(n1)C1(CCC1)OCC2
InChIInChI=1S/C11H12N2O5/c14-8-6-7(9(15)18-16)12-10-11(2-1-3-11)17-5-4-13(8)10/h6,16H,1-5H2
InChIKeyIWIBYPDBLBMGAC-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.28
Rot. Bonds1

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

4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid (PubChem CID 90992138) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid.

Molecular Properties

Compound Name4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid
PubChem CID90992138
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2c(n1)C1(CCC1)OCC2
InChIInChI=1S/C11H12N2O5/c14-8-6-7(9(15)18-16)12-10-11(2-1-3-11)17-5-4-13(8)10/h6,16H,1-5H2
InChIKeyIWIBYPDBLBMGAC-UHFFFAOYSA-N
XLogP0.28
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-9,1'-cyclobutane]-2-carboperoxoic acid?
The IUPAC name of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid (CID 90992138) is 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid.
What is the SMILES notation for 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid?
The canonical SMILES for 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid is O=C(OO)c1cc(=O)n2c(n1)C1(CCC1)OCC2.
What is the InChIKey of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid?
The InChIKey is IWIBYPDBLBMGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-8-6-7(9(15)18-16)12-10-11(2-1-3-11)17-5-4-13(8)10/h6,16H,1-5H2.
What are the key properties of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid?
4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid has a molecular weight of 252.23 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid is sourced from PubChem (CID 90992138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).