4-bromo-6-methyl-2,1,3-benzoxadiazole

C7H5BrN2O — CID 568583

IUPAC4-bromo-6-methyl-2,1,3-benzoxadiazole
SMILESCc1cc(Br)c2nonc2c1
InChIInChI=1S/C7H5BrN2O/c1-4-2-5(8)7-6(3-4)9-11-10-7/h2-3H,1H3
InChIKeyOYDGXMCAVCUVGX-UHFFFAOYSA-N
MW213.03 g/mol
LogP2.29
Rot. Bonds

About 4-bromo-6-methyl-2,1,3-benzoxadiazole

4-bromo-6-methyl-2,1,3-benzoxadiazole (PubChem CID 568583) has the molecular formula C7H5BrN2O and a molecular weight of 213.03 g/mol. Its IUPAC name is 4-bromo-6-methyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-bromo-6-methyl-2,1,3-benzoxadiazole
PubChem CID568583
Molecular FormulaC7H5BrN2O
Molecular Weight213.03 g/mol
Exact Mass211.96
IUPAC Name4-bromo-6-methyl-2,1,3-benzoxadiazole
SMILESCc1cc(Br)c2nonc2c1
InChIInChI=1S/C7H5BrN2O/c1-4-2-5(8)7-6(3-4)9-11-10-7/h2-3H,1H3
InChIKeyOYDGXMCAVCUVGX-UHFFFAOYSA-N
XLogP2.29
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-6-methyl-2,1,3-benzoxadiazole 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 4-bromo-6-methyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-bromo-6-methyl-2,1,3-benzoxadiazole (CID 568583) is 4-bromo-6-methyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-bromo-6-methyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-bromo-6-methyl-2,1,3-benzoxadiazole is Cc1cc(Br)c2nonc2c1.
What is the InChIKey of 4-bromo-6-methyl-2,1,3-benzoxadiazole?
The InChIKey is OYDGXMCAVCUVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O/c1-4-2-5(8)7-6(3-4)9-11-10-7/h2-3H,1H3.
What are the key properties of 4-bromo-6-methyl-2,1,3-benzoxadiazole?
4-bromo-6-methyl-2,1,3-benzoxadiazole has a molecular weight of 213.03 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 568583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).