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88796-44-5 | 1H-Pyrazolo[3,4-b]pyridine-3-carboxaldehyde, 5-nitro-1-phenyl-
CAS No: 88796-44-5 Catalog No: AG008B39 MDL No:
Product Description
Catalog Number:
AG008B39
Chemical Name:
1H-Pyrazolo[3,4-b]pyridine-3-carboxaldehyde, 5-nitro-1-phenyl-
CAS Number:
88796-44-5
Molecular Formula:
C13H8N4O3
Molecular Weight:
268.2276
IUPAC Name:
5-nitro-1-phenylpyrazolo[3,4-b]pyridine-3-carbaldehyde
InChI:
InChI=1S/C13H8N4O3/c18-8-12-11-6-10(17(19)20)7-14-13(11)16(15-12)9-4-2-1-3-5-9/h1-8H
InChI Key:
PREAVQAGNDKVPF-UHFFFAOYSA-N
SMILES:
O=Cc1nn(c2c1cc(cn2)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.06g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.232g/mol
Monoisotopic Mass:
268.06g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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