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

C9H6BrNO3 — CID 63109373

IUPAC5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione
SMILESCc1ccc(Br)c2c(=O)oc(=O)[nH]c12
InChIInChI=1S/C9H6BrNO3/c1-4-2-3-5(10)6-7(4)11-9(13)14-8(6)12/h2-3H,1H3,(H,11,13)
InChIKeyZHVQCOPMTNZAHZ-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.55
Rot. Bonds

About 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione

5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione (PubChem CID 63109373) has the molecular formula C9H6BrNO3 and a molecular weight of 256.06 g/mol. Its IUPAC name is 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione
PubChem CID63109373
Molecular FormulaC9H6BrNO3
Molecular Weight256.06 g/mol
Exact Mass254.95
IUPAC Name5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione
SMILESCc1ccc(Br)c2c(=O)oc(=O)[nH]c12
InChIInChI=1S/C9H6BrNO3/c1-4-2-3-5(10)6-7(4)11-9(13)14-8(6)12/h2-3H,1H3,(H,11,13)
InChIKeyZHVQCOPMTNZAHZ-UHFFFAOYSA-N
XLogP1.55
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione (CID 63109373) is 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione is Cc1ccc(Br)c2c(=O)oc(=O)[nH]c12.
What is the InChIKey of 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is ZHVQCOPMTNZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c1-4-2-3-5(10)6-7(4)11-9(13)14-8(6)12/h2-3H,1H3,(H,11,13).
What are the key properties of 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione?
5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 256.06 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 63109373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).