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113614-00-9

113614-00-9 | Pyridinium, 2,4-dimethyl-5-nitro-1-(2-oxo-2-phenylethyl)-, bromide (1:1)

CAS No: 113614-00-9 Catalog No: AG00095H MDL No:

Product Description

Catalog Number:
AG00095H
Chemical Name:
Pyridinium, 2,4-dimethyl-5-nitro-1-(2-oxo-2-phenylethyl)-, bromide (1:1)
CAS Number:
113614-00-9
Molecular Formula:
C15H15BrN2O3
Molecular Weight:
351.1952
IUPAC Name:
2-(2,4-dimethyl-5-nitropyridin-1-ium-1-yl)-1-phenylethanone;bromide
InChI:
InChI=1S/C15H15N2O3.BrH/c1-11-8-12(2)16(9-14(11)17(19)20)10-15(18)13-6-4-3-5-7-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChI Key:
NVQIOXUTLKDZED-UHFFFAOYSA-M
SMILES:
O=C(c1ccccc1)C[n+]1cc([N+](=O)[O-])c(cc1C)C.[Br-]

Properties

Complexity:
361  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.027g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.2g/mol
Monoisotopic Mass:
350.027g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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