3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole

C10H9BrClNO — CID 39097570

IUPAC3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
SMILESCc1cc2onc(CCBr)c2cc1Cl
InChIInChI=1S/C10H9BrClNO/c1-6-4-10-7(5-8(6)12)9(2-3-11)13-14-10/h4-5H,2-3H2,1H3
InChIKeyPICBTKJZTNSVAB-UHFFFAOYSA-N
MW274.55 g/mol
LogP3.73
Rot. Bonds2

About 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole

3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole (PubChem CID 39097570) has the molecular formula C10H9BrClNO and a molecular weight of 274.55 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
PubChem CID39097570
Molecular FormulaC10H9BrClNO
Molecular Weight274.55 g/mol
Exact Mass272.96
IUPAC Name3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
SMILESCc1cc2onc(CCBr)c2cc1Cl
InChIInChI=1S/C10H9BrClNO/c1-6-4-10-7(5-8(6)12)9(2-3-11)13-14-10/h4-5H,2-3H2,1H3
InChIKeyPICBTKJZTNSVAB-UHFFFAOYSA-N
XLogP3.73
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.55
LogP ≤ 53.73
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

3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097696
3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole
CID 39097628
5-bromo-3-(2-bromoethyl)-6,7-dimethyl-1,2-benzoxazole
CID 39097550
6-(bromomethyl)-5-chloro-3-methyl-1,2-benzoxazole
CID 135244251
3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097643
2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39097993
5-chloro-3-propyl-1,2-benzoxazole
CID 177441430
3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline
CID 82105917
3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole
CID 39097650
2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39098009
3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415162
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole?
The IUPAC name of 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole (CID 39097570) is 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole.
What is the SMILES notation for 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole?
The canonical SMILES for 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole is Cc1cc2onc(CCBr)c2cc1Cl.
What is the InChIKey of 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole?
The InChIKey is PICBTKJZTNSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO/c1-6-4-10-7(5-8(6)12)9(2-3-11)13-14-10/h4-5H,2-3H2,1H3.
What are the key properties of 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole?
3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole has a molecular weight of 274.55 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole is sourced from PubChem (CID 39097570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).