methyl 2-isoquinolin-2-ium-1-ylacetate bromide

CAS: 55841-58-2

Molecular Formula	`C12H12BrNO2`
Molecular Weight	282.13 g/mol
Topological Polar Surface Area	40.4 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	3
Rotatable Bonds	3
Exact Mass	281.00513
Heavy Atoms	16
Complexity	230.0

Chemical Identifiers

CAS Number	55841-58-2
SMILES	`COC(=O)CC1=[NH+]C=CC2=CC=CC=C21.[Br-]`
InChIKey	`KUMUSIFXECKUCC-UHFFFAOYSA-N`

📖 Product Overview

methyl 2-isoquinolin-2-ium-1-ylacetate bromide (CAS: 55841-58-2) is a chemical compound with molecular formula C12H12BrNO2 and molecular weight 282.13 g/mol. Its IUPAC systematic name is methyl 2-isoquinolin-2-ium-1-ylacetate bromide. Topological Polar Surface Area 40.4 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 3 Rotatable Bonds 3 Exact Mass 281.00513 Heavy Atoms 16 Complexity 230.0 InChI Key: KUMUSIFXECKUCC-UHFFFAOYSA-N. SMILES: COC(=O)CC1=[NH+]C=CC2=CC=CC=C21.[Br-].

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