2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde

C9H11N3O3 — CID 87403790

IUPAC2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde
SMILESCN1CCOc2nn(C)c(=O)c(C=O)c21
InChIInChI=1S/C9H11N3O3/c1-11-3-4-15-8-7(11)6(5-13)9(14)12(2)10-8/h5H,3-4H2,1-2H3
InChIKeyONERYKXCFFYDBB-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.58
Rot. Bonds1

About 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde

2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde (PubChem CID 87403790) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde
PubChem CID87403790
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde
SMILESCN1CCOc2nn(C)c(=O)c(C=O)c21
InChIInChI=1S/C9H11N3O3/c1-11-3-4-15-8-7(11)6(5-13)9(14)12(2)10-8/h5H,3-4H2,1-2H3
InChIKeyONERYKXCFFYDBB-UHFFFAOYSA-N
XLogP-0.58
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
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 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde?
The IUPAC name of 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde (CID 87403790) is 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde is CN1CCOc2nn(C)c(=O)c(C=O)c21.
What is the InChIKey of 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde?
The InChIKey is ONERYKXCFFYDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-11-3-4-15-8-7(11)6(5-13)9(14)12(2)10-8/h5H,3-4H2,1-2H3.
What are the key properties of 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde?
2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde has a molecular weight of 209.20 g/mol, XLogP of -0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde is sourced from PubChem (CID 87403790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).