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Home > Nitro Compounds > 101676-59-9
101676-59-9 | Pyridine, 4-[2-(4-nitrophenyl)ethynyl]-, 1-oxide
CAS No: 101676-59-9 Catalog No: AG00056I MDL No:
Product Description
Catalog Number:
AG00056I
Chemical Name:
Pyridine, 4-[2-(4-nitrophenyl)ethynyl]-, 1-oxide
CAS Number:
101676-59-9
Molecular Formula:
C13H8N2O3
Molecular Weight:
240.2142
IUPAC Name:
4-[2-(4-nitrophenyl)ethynyl]-1-oxidopyridin-1-ium
InChI:
InChI=1S/C13H8N2O3/c16-14-9-7-12(8-10-14)2-1-11-3-5-13(6-4-11)15(17)18/h3-10H
InChI Key:
GWVINUDXXZEVIT-UHFFFAOYSA-N
SMILES:
[O-][n+]1ccc(cc1)C#Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.053g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
240.218g/mol
Monoisotopic Mass:
240.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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