ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate

C11H9NO5 — CID 13408829

IUPACethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCCOC(=O)c1ccc2oc(=O)c(=O)[nH]c2c1
InChIInChI=1S/C11H9NO5/c1-2-16-10(14)6-3-4-8-7(5-6)12-9(13)11(15)17-8/h3-5H,2H2,1H3,(H,12,13)
InChIKeyUYQYTAODIBOHSJ-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.66
Rot. Bonds2

About ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate

ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate (PubChem CID 13408829) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate
PubChem CID13408829
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Nameethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCCOC(=O)c1ccc2oc(=O)c(=O)[nH]c2c1
InChIInChI=1S/C11H9NO5/c1-2-16-10(14)6-3-4-8-7(5-6)12-9(13)11(15)17-8/h3-5H,2H2,1H3,(H,12,13)
InChIKeyUYQYTAODIBOHSJ-UHFFFAOYSA-N
XLogP0.66
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 2764458
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
Bagremycin B
CID 10447329
6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
Dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
CID 131953424
4-Methoxy-3-nitrobenzoic acid (2-anilino-2-oxoethyl) ester
CID 2338070
N-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-methylphenyl}acetamide
CID 2728500
2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide
CID 3221165
Ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 3224121

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate (CID 13408829) is ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate is CCOC(=O)c1ccc2oc(=O)c(=O)[nH]c2c1.
What is the InChIKey of ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate?
The InChIKey is UYQYTAODIBOHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-2-16-10(14)6-3-4-8-7(5-6)12-9(13)11(15)17-8/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate?
ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate has a molecular weight of 235.19 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 13408829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).