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Home > Nitro Compounds > 946386-52-3
946386-52-3 | 3-tert-butyl-6-nitro-2H,4H-indeno[1,2-c]pyrazol-4-one
CAS No: 946386-52-3 Catalog No: AG00ITBD MDL No:MFCD00170242
Product Description
Catalog Number:
AG00ITBD
Chemical Name:
3-tert-butyl-6-nitro-2H,4H-indeno[1,2-c]pyrazol-4-one
CAS Number:
946386-52-3
Molecular Formula:
C14H13N3O3
Molecular Weight:
271.2713
MDL Number:
MFCD00170242
IUPAC Name:
3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one
InChI:
InChI=1S/C14H13N3O3/c1-14(2,3)13-10-11(15-16-13)8-5-4-7(17(19)20)6-9(8)12(10)18/h4-6H,1-3H3,(H,15,16)
InChI Key:
UOSPNLXQBIJRTC-UHFFFAOYSA-N
SMILES:
O=C1c2cc(ccc2c2c1c([nH]n2)C(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.096g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.276g/mol
Monoisotopic Mass:
271.096g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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