4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one

C9H12N4O3 — CID 135985497

IUPAC4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
SMILESCN1CCOc2nn(C)c(=O)c(/C=N/O)c21
InChIInChI=1S/C9H12N4O3/c1-12-3-4-16-8-7(12)6(5-10-15)9(14)13(2)11-8/h5,15H,3-4H2,1-2H3/b10-5+
InChIKeyXRBIRZCVMKETPN-BJMVGYQFSA-N
MW224.22 g/mol
LogP-0.58
Rot. Bonds1

About 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one

4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one (PubChem CID 135985497) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
PubChem CID135985497
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
SMILESCN1CCOc2nn(C)c(=O)c(/C=N/O)c21
InChIInChI=1S/C9H12N4O3/c1-12-3-4-16-8-7(12)6(5-10-15)9(14)13(2)11-8/h5,15H,3-4H2,1-2H3/b10-5+
InChIKeyXRBIRZCVMKETPN-BJMVGYQFSA-N
XLogP-0.58
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one (CID 135985497) is 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one is CN1CCOc2nn(C)c(=O)c(/C=N/O)c21.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?
The InChIKey is XRBIRZCVMKETPN-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-12-3-4-16-8-7(12)6(5-10-15)9(14)13(2)11-8/h5,15H,3-4H2,1-2H3/b10-5+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?
4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one has a molecular weight of 224.22 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 135985497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).