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87614-32-2 | 1H-Imidazole-2-acetaldehyde, 4-(1-oxido-3-pyridinyl)-5-phenyl-
CAS No: 87614-32-2 Catalog No: AG004I2P MDL No:
Product Description
Catalog Number:
AG004I2P
Chemical Name:
1H-Imidazole-2-acetaldehyde, 4-(1-oxido-3-pyridinyl)-5-phenyl-
CAS Number:
87614-32-2
Molecular Formula:
C16H13N3O2
Molecular Weight:
279.2933
IUPAC Name:
2-[4-(1-oxidopyridin-1-ium-3-yl)-5-phenyl-1H-imidazol-2-yl]acetaldehyde
InChI:
InChI=1S/C16H13N3O2/c20-10-8-14-17-15(12-5-2-1-3-6-12)16(18-14)13-7-4-9-19(21)11-13/h1-7,9-11H,8H2,(H,17,18)
InChI Key:
YFAGXLNIUNPHNY-UHFFFAOYSA-N
SMILES:
O=CCc1nc(c([nH]1)c1ccccc1)c1ccc[n+](c1)[O-]
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.101g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.299g/mol
Monoisotopic Mass:
279.101g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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