1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(bromomethyl)quinoxaline

2.1.2 InChI

InChI=1S/C9H7BrN2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,6H,5H2

2.1.3 InChI Key

DBRMJCLTIHPLCZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)N=CC(=N2)CBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54804-43-2

2. 2-bromomethylquinoxaline

3. Schembl27686

4. Dtxsid10415328

5. Zinc8731356

6. Mfcd09699178

7. As-38844

2.3 Create Date

2005-11-29

3 Chemical and Physical Properties

Molecular Formula	C₉H₇BrN₂
Molecular Weight	223.07 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	221.97926 g/mol
Monoisotopic Mass	221.97926 g/mol
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	152
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 54804-43-2