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

C₉H₁₂N₄O₃ — CID 123247508

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

2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one (PubChem CID 123247508) has the molecular formula C₉H₁₂N₄O₃ and a molecular weight of 224.22 g/mol. Its IUPAC name is 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
• PubChem CID: 123247508
• Molecular Formula: C₉H₁₂N₄O₃
• Molecular Weight: 224.22 g/mol
• Exact Mass: 224.09
• IUPAC Name: 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
• SMILES: CN1CCOc2nn(C)c(=O)c(CN=O)c21
• InChI: InChI=1S/C9H12N4O3/c1-12-3-4-16-8-7(12)6(5-10-15)9(14)13(2)11-8/h3-5H2,1-2H3
• InChIKey: QWIIVQIAOLVQAC-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 76.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.22
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?

The IUPAC name of 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one (CID 123247508) is 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one.

What is the SMILES notation for 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?

The canonical SMILES for 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one is CN1CCOc2nn(C)c(=O)c(CN=O)c21.

What is the InChIKey of 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?

The InChIKey is QWIIVQIAOLVQAC-UHFFFAOYSA-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/h3-5H2,1-2H3.

What are the key properties of 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?

2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one has a molecular weight of 224.22 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 123247508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123247508 — identifiers, structure, computed properties (public domain)

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