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Home > Nitro Compounds > 104912-51-8
104912-51-8 | 6-methyl-1-(4-nitrophenyl)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
CAS No: 104912-51-8 Catalog No: AG01A940 MDL No:MFCD16622038
Product Description
Catalog Number:
AG01A940
Chemical Name:
6-methyl-1-(4-nitrophenyl)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
CAS Number:
104912-51-8
Molecular Formula:
C12H9N5O3
Molecular Weight:
271.2316
MDL Number:
MFCD16622038
IUPAC Name:
6-methyl-1-(4-nitrophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
InChI:
InChI=1S/C12H9N5O3/c1-7-14-11-10(12(18)15-7)6-13-16(11)8-2-4-9(5-3-8)17(19)20/h2-6H,1H3,(H,14,15,18)
InChI Key:
OZRINSNFKLYXQF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)n1ncc2c1[nH]c(C)nc2=O
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.071g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.236g/mol
Monoisotopic Mass:
271.071g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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