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Home > Nitro Compounds > 189306-89-6
189306-89-6 | Isoxazolo[3,4-d]pyridazin-7(6H)-one, 3-methyl-4-(3-nitrophenyl)-
CAS No: 189306-89-6 Catalog No: AG002I8C MDL No:
Product Description
Catalog Number:
AG002I8C
Chemical Name:
Isoxazolo[3,4-d]pyridazin-7(6H)-one, 3-methyl-4-(3-nitrophenyl)-
CAS Number:
189306-89-6
Molecular Formula:
C12H8N4O4
Molecular Weight:
272.2163
IUPAC Name:
3-methyl-4-(3-nitrophenyl)-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
InChI:
InChI=1S/C12H8N4O4/c1-6-9-10(13-14-12(17)11(9)15-20-6)7-3-2-4-8(5-7)16(18)19/h2-5H,1H3,(H,14,17)
InChI Key:
WIMWHCHGASQBGL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)c1n[nH]c(=O)c2c1c(C)on2
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.055g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
272.22g/mol
Monoisotopic Mass:
272.055g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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