cinnolinium, 6-bromo-2-(carboxymethyl)-4-hydroxy-, inner salt
Basic information
- CAS
158631-52-8- Standard SMILES
O=C([O-])C[n+]1cc(=O)c2cc(Br)ccc2[nH]1- InChIKey
JWFSDXBTELHACZ-UHFFFAOYSA-N- Molecular formula
- C10H7BrN2O3
- Average molar mass
- 283.08 g/mol
- Monoisotopic mass
- 281.964
Names & identifiers
- Preferred name
- cinnolinium, 6-bromo-2-(carboxymethyl)-4-hydroxy-, inner salt
- IUPAC
- 2-(6-bromo-4-oxo-1H-cinnolin-2-ium-2-yl)acetate
Names & synonyms
Cinnolinium, 6-bromo-2-(carboxymethyl)-4-hydroxy-, inner salt6-Bromo-2-(carboxymethyl)-4-hydroxycinnolinium inner salt158631-52-8DTXSID10166484RefChem:334185DTXCID4088975(6-Bromo-4-oxo-1,4-dihydrocinnolin-2-ium-2-yl)acetate
Database identifiers
- CAS
158631-52-8- PubChem CID
- 3074501
- DTXSID
DTXSID10166484
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 72.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 350
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Compound notes
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