cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one

C10H9NO4 — CID 162128336

IUPACcyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one
SMILESO=C1C=CC(=O)C=C1.O=C1COC=CN1
InChIInChI=1S/C6H4O2.C4H5NO2/c7-5-1-2-6(8)4-3-5;6-4-3-7-2-1-5-4/h1-4H;1-2H,3H2,(H,5,6)
InChIKeyZIIJCXBULBRUFZ-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.15
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one

cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one (PubChem CID 162128336) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one
PubChem CID162128336
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Namecyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one
SMILESO=C1C=CC(=O)C=C1.O=C1COC=CN1
InChIInChI=1S/C6H4O2.C4H5NO2/c7-5-1-2-6(8)4-3-5;6-4-3-7-2-1-5-4/h1-4H;1-2H,3H2,(H,5,6)
InChIKeyZIIJCXBULBRUFZ-UHFFFAOYSA-N
XLogP-0.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064562
N-methyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064659
N-methyl-2-[(2-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetamide
CID 82064660
2-(2-ethyl-4-oxopyran-3-yl)oxy-N-methylacetamide
CID 167941602

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one (CID 162128336) is cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one is O=C1C=CC(=O)C=C1.O=C1COC=CN1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one?
The InChIKey is ZIIJCXBULBRUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C4H5NO2/c7-5-1-2-6(8)4-3-5;6-4-3-7-2-1-5-4/h1-4H;1-2H,3H2,(H,5,6).
What are the key properties of cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one?
cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one has a molecular weight of 207.19 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;4H-1,4-oxazin-3-one is sourced from PubChem (CID 162128336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).