2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid

C9H5NO5 — CID 74813862

IUPAC2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid
SMILESO=C1N=C2C(=CC=CC2C(=O)O)C(=O)O1
InChIInChI=1S/C9H5NO5/c11-7(12)4-2-1-3-5-6(4)10-9(14)15-8(5)13/h1-4H,(H,11,12)
InChIKeyODHPDDRBCMDYBE-UHFFFAOYSA-N
MW207.14 g/mol
LogP0.30
Rot. Bonds1

About 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid

2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid (PubChem CID 74813862) has the molecular formula C9H5NO5 and a molecular weight of 207.14 g/mol. Its IUPAC name is 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid
PubChem CID74813862
Molecular FormulaC9H5NO5
Molecular Weight207.14 g/mol
Exact Mass207.02
IUPAC Name2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid
SMILESO=C1N=C2C(=CC=CC2C(=O)O)C(=O)O1
InChIInChI=1S/C9H5NO5/c11-7(12)4-2-1-3-5-6(4)10-9(14)15-8(5)13/h1-4H,(H,11,12)
InChIKeyODHPDDRBCMDYBE-UHFFFAOYSA-N
XLogP0.30
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dioxo-6H-3,1-benzoxazine-6-carboxylic acid
CID 71302419
methyl 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylate
CID 74447319
2,4-dioxo-4aH-3,1-benzoxazine-7-carboxylic acid
CID 77520386
2,4-dioxo-4aH-3,1-benzoxazine-6-carboxylic acid
CID 156621276

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid?
The IUPAC name of 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid (CID 74813862) is 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid?
The canonical SMILES for 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid is O=C1N=C2C(=CC=CC2C(=O)O)C(=O)O1.
What is the InChIKey of 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid?
The InChIKey is ODHPDDRBCMDYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO5/c11-7(12)4-2-1-3-5-6(4)10-9(14)15-8(5)13/h1-4H,(H,11,12).
What are the key properties of 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid?
2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid has a molecular weight of 207.14 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-8H-3,1-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 74813862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).