5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole

C11H11Br2NO — CID 39097550

IUPAC5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole
SMILESCc1c(Br)cc2c(CCBr)noc2c1C
InChIInChI=1S/C11H11Br2NO/c1-6-7(2)11-8(5-9(6)13)10(3-4-12)14-15-11/h5H,3-4H2,1-2H3
InChIKeyHFHOQTBEBHJVDA-UHFFFAOYSA-N
MW333.02 g/mol
LogP4.14
Rot. Bonds2

About 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole

5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole (PubChem CID 39097550) has the molecular formula C11H11Br2NO and a molecular weight of 333.02 g/mol. Its IUPAC name is 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole.

Molecular Properties

Compound Name5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole
PubChem CID39097550
Molecular FormulaC11H11Br2NO
Molecular Weight333.02 g/mol
Exact Mass330.92
IUPAC Name5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole
SMILESCc1c(Br)cc2c(CCBr)noc2c1C
InChIInChI=1S/C11H11Br2NO/c1-6-7(2)11-8(5-9(6)13)10(3-4-12)14-15-11/h5H,3-4H2,1-2H3
InChIKeyHFHOQTBEBHJVDA-UHFFFAOYSA-N
XLogP4.14
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.02
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-(2-bromoethyl)-1,2-benzoxazole
CID 39097559
3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
CID 39097570
3-(2-bromoethyl)benzo[g][1,2]benzoxazole
CID 39097725
7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole
CID 39097337
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanethiol
CID 39097873
3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole
CID 39097628
3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097696
(5-bromo-6,7-dimethyl-1,3-benzoxazol-2-yl)methanamine
CID 82232643
3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole
CID 39097650
7-bromo-3-(fluoromethyl)-1,2-benzoxazole
CID 84693211
6-bromo-3-ethyl-1,2-benzoxazole
CID 105483617
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole?
The IUPAC name of 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole (CID 39097550) is 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole.
What is the SMILES notation for 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole?
The canonical SMILES for 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole is Cc1c(Br)cc2c(CCBr)noc2c1C.
What is the InChIKey of 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole?
The InChIKey is HFHOQTBEBHJVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO/c1-6-7(2)11-8(5-9(6)13)10(3-4-12)14-15-11/h5H,3-4H2,1-2H3.
What are the key properties of 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole?
5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole has a molecular weight of 333.02 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole is sourced from PubChem (CID 39097550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).