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

C12H14N2O5 — CID 91281246

IUPAC4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2c(n1)C1(CCCC1)OCC2
InChIInChI=1S/C12H14N2O5/c15-9-7-8(10(16)19-17)13-11-12(3-1-2-4-12)18-6-5-14(9)11/h7,17H,1-6H2
InChIKeyIORUBYFFWPCOFR-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.67
Rot. Bonds1

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

4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid (PubChem CID 91281246) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid.

Molecular Properties

Compound Name4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid
PubChem CID91281246
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid
SMILESO=C(OO)c1cc(=O)n2c(n1)C1(CCCC1)OCC2
InChIInChI=1S/C12H14N2O5/c15-9-7-8(10(16)19-17)13-11-12(3-1-2-4-12)18-6-5-14(9)11/h7,17H,1-6H2
InChIKeyIORUBYFFWPCOFR-UHFFFAOYSA-N
XLogP0.67
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.67
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'}

Analyze 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid with MolForge

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Related Compounds

Ethyl 3'-hydroxy-4'-oxo-6',7'-dihydro-4'H-spiro[cyclopentane-1,9'-pyrimido[2,1-c][1,4]oxazine]-2'-carboxylate
CID 58962289
3'-Hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxylic acid
CID 69194182
4-Oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboperoxoic acid
CID 90992138

Frequently Asked Questions

What is the IUPAC name of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid?
The IUPAC name of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid (CID 91281246) is 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid.
What is the SMILES notation for 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid?
The canonical SMILES for 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid is O=C(OO)c1cc(=O)n2c(n1)C1(CCCC1)OCC2.
What is the InChIKey of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid?
The InChIKey is IORUBYFFWPCOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-9-7-8(10(16)19-17)13-11-12(3-1-2-4-12)18-6-5-14(9)11/h7,17H,1-6H2.
What are the key properties of 4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid?
4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboperoxoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.67, 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'-cyclopentane]-2-carboperoxoic acid is sourced from PubChem (CID 91281246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).