3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole

C11H12BrNO2 — CID 39097628

IUPAC3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole
SMILESCCOc1ccc2c(CCBr)noc2c1
InChIInChI=1S/C11H12BrNO2/c1-2-14-8-3-4-9-10(5-6-12)13-15-11(9)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyFBYYCUFYMVQJDP-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.16
Rot. Bonds4

About 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole

3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole (PubChem CID 39097628) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole
PubChem CID39097628
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole
SMILESCCOc1ccc2c(CCBr)noc2c1
InChIInChI=1S/C11H12BrNO2/c1-2-14-8-3-4-9-10(5-6-12)13-15-11(9)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyFBYYCUFYMVQJDP-UHFFFAOYSA-N
XLogP3.16
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097643
3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole
CID 39097650
6-ethoxy-3-methyl-1,2-benzoxazole
CID 119094129
(3-ethyl-1,2-benzoxazol-6-yl) acetate
CID 15563065
3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097696
[5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite
CID 126669035
3-ethoxy-6-methyl-1,2-benzoxazole
CID 118491983
2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
CID 39097940
2-(1,2-benzoxazol-3-yl)-N-(2,5-diethoxyphenyl)acetamide
CID 35540282
3-ethyl-6-piperidin-4-yloxy-1,2-benzoxazole;hydrochloride
CID 82021834
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
N-(6-ethoxy-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide
CID 146288847

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole?
The IUPAC name of 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole (CID 39097628) is 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole.
What is the SMILES notation for 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole?
The canonical SMILES for 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole is CCOc1ccc2c(CCBr)noc2c1.
What is the InChIKey of 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole?
The InChIKey is FBYYCUFYMVQJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-14-8-3-4-9-10(5-6-12)13-15-11(9)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole?
3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole has a molecular weight of 270.13 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole is sourced from PubChem (CID 39097628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).