methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate

C11H9NO6 — CID 12803694

IUPACmethyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2oc(=O)c(=O)[nH]c2c1
InChIInChI=1S/C11H9NO6/c1-16-7-4-5(10(14)17-2)3-6-8(7)18-11(15)9(13)12-6/h3-4H,1-2H3,(H,12,13)
InChIKeyQTHVXCHGNQXBNP-UHFFFAOYSA-N
MW251.19 g/mol
LogP0.28
Rot. Bonds2

About methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate

methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate (PubChem CID 12803694) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate
PubChem CID12803694
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Namemethyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2oc(=O)c(=O)[nH]c2c1
InChIInChI=1S/C11H9NO6/c1-16-7-4-5(10(14)17-2)3-6-8(7)18-11(15)9(13)12-6/h3-4H,1-2H3,(H,12,13)
InChIKeyQTHVXCHGNQXBNP-UHFFFAOYSA-N
XLogP0.28
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate (CID 12803694) is methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc(OC)c2oc(=O)c(=O)[nH]c2c1.
What is the InChIKey of methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate?
The InChIKey is QTHVXCHGNQXBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-16-7-4-5(10(14)17-2)3-6-8(7)18-11(15)9(13)12-6/h3-4H,1-2H3,(H,12,13).
What are the key properties of methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate?
methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate has a molecular weight of 251.19 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 12803694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).