3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde

C9H10N2O4 — CID 143973167

IUPAC3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde
SMILESO=Cc1nc2n(c(=O)c1O)CCOCC2
InChIInChI=1S/C9H10N2O4/c12-5-6-8(13)9(14)11-2-4-15-3-1-7(11)10-6/h5,13H,1-4H2
InChIKeyZHFLSCAFZLCHFX-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.67
Rot. Bonds1

About 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde

3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde (PubChem CID 143973167) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde
PubChem CID143973167
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde
SMILESO=Cc1nc2n(c(=O)c1O)CCOCC2
InChIInChI=1S/C9H10N2O4/c12-5-6-8(13)9(14)11-2-4-15-3-1-7(11)10-6/h5,13H,1-4H2
InChIKeyZHFLSCAFZLCHFX-UHFFFAOYSA-N
XLogP-0.67
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde?
The IUPAC name of 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde (CID 143973167) is 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde.
What is the SMILES notation for 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde?
The canonical SMILES for 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde is O=Cc1nc2n(c(=O)c1O)CCOCC2.
What is the InChIKey of 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde?
The InChIKey is ZHFLSCAFZLCHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-5-6-8(13)9(14)11-2-4-15-3-1-7(11)10-6/h5,13H,1-4H2.
What are the key properties of 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde?
3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde has a molecular weight of 210.19 g/mol, XLogP of -0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carbaldehyde is sourced from PubChem (CID 143973167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).