3,1-benzoxazine-2,4,6-trione

C8H3NO4 — CID 71303766

IUPAC3,1-benzoxazine-2,4,6-trione
SMILESO=C1C=CC2=NC(=O)OC(=O)C2=C1
InChIInChI=1S/C8H3NO4/c10-4-1-2-6-5(3-4)7(11)13-8(12)9-6/h1-3H
InChIKeyUIOOOKIRCAJKML-UHFFFAOYSA-N
MW177.11 g/mol
LogP0.17
Rot. Bonds

About 3,1-benzoxazine-2,4,6-trione

3,1-benzoxazine-2,4,6-trione (PubChem CID 71303766) has the molecular formula C8H3NO4 and a molecular weight of 177.11 g/mol. Its IUPAC name is 3,1-benzoxazine-2,4,6-trione.

Molecular Properties

Compound Name3,1-benzoxazine-2,4,6-trione
PubChem CID71303766
Molecular FormulaC8H3NO4
Molecular Weight177.11 g/mol
Exact Mass177.01
IUPAC Name3,1-benzoxazine-2,4,6-trione
SMILESO=C1C=CC2=NC(=O)OC(=O)C2=C1
InChIInChI=1S/C8H3NO4/c10-4-1-2-6-5(3-4)7(11)13-8(12)9-6/h1-3H
InChIKeyUIOOOKIRCAJKML-UHFFFAOYSA-N
XLogP0.17
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-6H-3,1-benzoxazine-2,4-dione
CID 71303954
6-(trifluoromethyl)-6H-3,1-benzoxazine-2,4-dione
CID 76079274
2,4-dioxo-6H-3,1-benzoxazine-6-carboxylic acid
CID 71302419
6-bromo-6H-3,1-benzoxazine-2,4-dione
CID 71303704
6-chloro-6H-3,1-benzoxazine-2,4-dione
CID 71303737
6-methoxy-6H-3,1-benzoxazine-2,4-dione
CID 71303780
6-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303786
6-iodo-6H-3,1-benzoxazine-2,4-dione
CID 71652093
5aH-benzo[g][3,1]benzoxazine-2,4-dione
CID 77520331

Frequently Asked Questions

What is the IUPAC name of 3,1-benzoxazine-2,4,6-trione?
The IUPAC name of 3,1-benzoxazine-2,4,6-trione (CID 71303766) is 3,1-benzoxazine-2,4,6-trione.
What is the SMILES notation for 3,1-benzoxazine-2,4,6-trione?
The canonical SMILES for 3,1-benzoxazine-2,4,6-trione is O=C1C=CC2=NC(=O)OC(=O)C2=C1.
What is the InChIKey of 3,1-benzoxazine-2,4,6-trione?
The InChIKey is UIOOOKIRCAJKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3NO4/c10-4-1-2-6-5(3-4)7(11)13-8(12)9-6/h1-3H.
What are the key properties of 3,1-benzoxazine-2,4,6-trione?
3,1-benzoxazine-2,4,6-trione has a molecular weight of 177.11 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,1-benzoxazine-2,4,6-trione is sourced from PubChem (CID 71303766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).