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

C10H7NO5 — CID 74447319

IUPACmethyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate
SMILESCOC(=O)C1C=CC=C2C(=O)OC(=O)N=C21
InChIInChI=1S/C10H7NO5/c1-15-8(12)5-3-2-4-6-7(5)11-10(14)16-9(6)13/h2-5H,1H3
InChIKeyBLKBUECAJRFEQL-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.39
Rot. Bonds1

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

methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate (PubChem CID 74447319) has the molecular formula C10H7NO5 and a molecular weight of 221.17 g/mol. Its IUPAC name is methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate
PubChem CID74447319
Molecular FormulaC10H7NO5
Molecular Weight221.17 g/mol
Exact Mass221.03
IUPAC Namemethyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate
SMILESCOC(=O)C1C=CC=C2C(=O)OC(=O)N=C21
InChIInChI=1S/C10H7NO5/c1-15-8(12)5-3-2-4-6-7(5)11-10(14)16-9(6)13/h2-5H,1H3
InChIKeyBLKBUECAJRFEQL-UHFFFAOYSA-N
XLogP0.39
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-7-methoxy-8H-3,1-benzoxazine-2,4-dione
CID 137698763
2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid
CID 74813862

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate?
The IUPAC name of methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate (CID 74447319) is methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate is COC(=O)C1C=CC=C2C(=O)OC(=O)N=C21.
What is the InChIKey of methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate?
The InChIKey is BLKBUECAJRFEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5/c1-15-8(12)5-3-2-4-6-7(5)11-10(14)16-9(6)13/h2-5H,1H3.
What are the key properties of methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate?
methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate has a molecular weight of 221.17 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate is sourced from PubChem (CID 74447319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).