8-bromo-8H-3,1-benzoxazine-2,4-dione

C8H4BrNO3 — CID 71304072

IUPAC8-bromo-8H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(=CC=CC2Br)C(=O)O1
InChIInChI=1S/C8H4BrNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3,5H
InChIKeyUJLXYEKXZQVAKR-UHFFFAOYSA-N
MW242.03 g/mol
LogP1.36
Rot. Bonds

About 8-bromo-8H-3,1-benzoxazine-2,4-dione

8-bromo-8H-3,1-benzoxazine-2,4-dione (PubChem CID 71304072) has the molecular formula C8H4BrNO3 and a molecular weight of 242.03 g/mol. Its IUPAC name is 8-bromo-8H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-bromo-8H-3,1-benzoxazine-2,4-dione
PubChem CID71304072
Molecular FormulaC8H4BrNO3
Molecular Weight242.03 g/mol
Exact Mass240.94
IUPAC Name8-bromo-8H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(=CC=CC2Br)C(=O)O1
InChIInChI=1S/C8H4BrNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3,5H
InChIKeyUJLXYEKXZQVAKR-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

8-fluoro-8H-3,1-benzoxazine-2,4-dione
CID 71302988
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
6-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303786
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
6,8-dibromo-8H-3,1-benzoxazine-2,4-dione
CID 85444618

Frequently Asked Questions

What is the IUPAC name of 8-bromo-8H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 8-bromo-8H-3,1-benzoxazine-2,4-dione (CID 71304072) is 8-bromo-8H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 8-bromo-8H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 8-bromo-8H-3,1-benzoxazine-2,4-dione is O=C1N=C2C(=CC=CC2Br)C(=O)O1.
What is the InChIKey of 8-bromo-8H-3,1-benzoxazine-2,4-dione?
The InChIKey is UJLXYEKXZQVAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3,5H.
What are the key properties of 8-bromo-8H-3,1-benzoxazine-2,4-dione?
8-bromo-8H-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 8-bromo-8H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 71304072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).