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161266-45-1 | Pyridinium, 1-[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]-, bromide (1:1)
CAS No: 161266-45-1 Catalog No: AG001SA6 MDL No:
Product Description
Catalog Number:
AG001SA6
Chemical Name:
Pyridinium, 1-[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]-, bromide (1:1)
CAS Number:
161266-45-1
Molecular Formula:
C16H12BrNO3
Molecular Weight:
346.1754
IUPAC Name:
3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one;bromide
InChI:
InChI=1S/C16H12NO3.BrH/c18-14(11-17-8-4-1-5-9-17)13-10-12-6-2-3-7-15(12)20-16(13)19;/h1-10H,11H2;1H/q+1;/p-1
InChI Key:
ULMGDDUAIHDKME-UHFFFAOYSA-M
SMILES:
O=c1oc2ccccc2cc1C(=O)C[n+]1ccccc1.[Br-]
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
346.18g/mol
Monoisotopic Mass:
345g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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