6-bromo-6H-3,1-benzoxazine-2,4-dione

C8H4BrNO3 — CID 71303704

IUPAC6-bromo-6H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C=CC(Br)C=C2C(=O)O1
InChIInChI=1S/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-4H
InChIKeyXSDUUOGHBNAFEM-UHFFFAOYSA-N
MW242.03 g/mol
LogP1.36
Rot. Bonds

About 6-bromo-6H-3,1-benzoxazine-2,4-dione

6-bromo-6H-3,1-benzoxazine-2,4-dione (PubChem CID 71303704) has the molecular formula C8H4BrNO3 and a molecular weight of 242.03 g/mol. Its IUPAC name is 6-bromo-6H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-bromo-6H-3,1-benzoxazine-2,4-dione
PubChem CID71303704
Molecular FormulaC8H4BrNO3
Molecular Weight242.03 g/mol
Exact Mass240.94
IUPAC Name6-bromo-6H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C=CC(Br)C=C2C(=O)O1
InChIInChI=1S/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-4H
InChIKeyXSDUUOGHBNAFEM-UHFFFAOYSA-N
XLogP1.36
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.03
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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
6-chloro-6H-3,1-benzoxazine-2,4-dione
CID 71303737
3,1-Benzoxazine-2,4,6-trione
CID 71303766
6-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303786
8-bromo-8H-3,1-benzoxazine-2,4-dione
CID 71304072
6-iodo-6H-3,1-benzoxazine-2,4-dione
CID 71652093
6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 73403256
6-bromo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 75084638
5aH-benzo[g][3,1]benzoxazine-2,4-dione
CID 77520331
6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione
CID 85288562
6,8-dibromo-8H-3,1-benzoxazine-2,4-dione
CID 85444618

Frequently Asked Questions

What is the IUPAC name of 6-bromo-6H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-bromo-6H-3,1-benzoxazine-2,4-dione (CID 71303704) is 6-bromo-6H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-bromo-6H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-bromo-6H-3,1-benzoxazine-2,4-dione is O=C1N=C2C=CC(Br)C=C2C(=O)O1.
What is the InChIKey of 6-bromo-6H-3,1-benzoxazine-2,4-dione?
The InChIKey is XSDUUOGHBNAFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-4H.
What are the key properties of 6-bromo-6H-3,1-benzoxazine-2,4-dione?
6-bromo-6H-3,1-benzoxazine-2,4-dione has a molecular weight of 242.03 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 71303704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).