6,8-dibromo-8H-3,1-benzoxazine-2,4-dione

C8H3Br2NO3 — CID 85444618

IUPAC6,8-dibromo-8H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(=CC(Br)=CC2Br)C(=O)O1
InChIInChI=1S/C8H3Br2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2,5H
InChIKeyNTAPQPVJUFCERJ-UHFFFAOYSA-N
MW320.92 g/mol
LogP2.09
Rot. Bonds

About 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione

6,8-dibromo-8H-3,1-benzoxazine-2,4-dione (PubChem CID 85444618) has the molecular formula C8H3Br2NO3 and a molecular weight of 320.92 g/mol. Its IUPAC name is 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6,8-dibromo-8H-3,1-benzoxazine-2,4-dione
PubChem CID85444618
Molecular FormulaC8H3Br2NO3
Molecular Weight320.92 g/mol
Exact Mass318.85
IUPAC Name6,8-dibromo-8H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(=CC(Br)=CC2Br)C(=O)O1
InChIInChI=1S/C8H3Br2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2,5H
InChIKeyNTAPQPVJUFCERJ-UHFFFAOYSA-N
XLogP2.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.92
LogP ≤ 52.09
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

6,8-difluoro-8H-3,1-benzoxazine-2,4-dione
CID 76982746
6-Methyl-8-methylidene-3,1-benzoxazine-2,4-dione
CID 71302883
8-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303010
6-bromo-6H-3,1-benzoxazine-2,4-dione
CID 71303704
8-bromo-8H-3,1-benzoxazine-2,4-dione
CID 71304072
6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione
CID 74894606
6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione
CID 85288562

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione (CID 85444618) is 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione is O=C1N=C2C(=CC(Br)=CC2Br)C(=O)O1.
What is the InChIKey of 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione?
The InChIKey is NTAPQPVJUFCERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2,5H.
What are the key properties of 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione?
6,8-dibromo-8H-3,1-benzoxazine-2,4-dione has a molecular weight of 320.92 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-8H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 85444618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).