5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole

C13H10BrFN2O — CID 118456973

IUPAC5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole
SMILESCc1ccc(C)n1-c1noc2ccc(Br)c(F)c12
InChIInChI=1S/C13H10BrFN2O/c1-7-3-4-8(2)17(7)13-11-10(18-16-13)6-5-9(14)12(11)15/h3-6H,1-2H3
InChIKeyVKWPYRYFNTWKNX-UHFFFAOYSA-N
MW309.14 g/mol
LogP4.14
Rot. Bonds1

About 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole

5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole (PubChem CID 118456973) has the molecular formula C13H10BrFN2O and a molecular weight of 309.14 g/mol. Its IUPAC name is 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole
PubChem CID118456973
Molecular FormulaC13H10BrFN2O
Molecular Weight309.14 g/mol
Exact Mass308.00
IUPAC Name5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole
SMILESCc1ccc(C)n1-c1noc2ccc(Br)c(F)c12
InChIInChI=1S/C13H10BrFN2O/c1-7-3-4-8(2)17(7)13-11-10(18-16-13)6-5-9(14)12(11)15/h3-6H,1-2H3
InChIKeyVKWPYRYFNTWKNX-UHFFFAOYSA-N
XLogP4.14
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole 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-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole?
The IUPAC name of 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole (CID 118456973) is 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole.
What is the SMILES notation for 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole?
The canonical SMILES for 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole is Cc1ccc(C)n1-c1noc2ccc(Br)c(F)c12.
What is the InChIKey of 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole?
The InChIKey is VKWPYRYFNTWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O/c1-7-3-4-8(2)17(7)13-11-10(18-16-13)6-5-9(14)12(11)15/h3-6H,1-2H3.
What are the key properties of 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole?
5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole has a molecular weight of 309.14 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazole is sourced from PubChem (CID 118456973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).