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Home > Nitro Compounds > 1240579-26-3
1240579-26-3 | 3,3-dimethyl-1-(3-nitro-1H-pyrazol-1-yl)butan-2-one
CAS No: 1240579-26-3 Catalog No: AG00JUZ2 MDL No:MFCD16164354
Product Description
Catalog Number:
AG00JUZ2
Chemical Name:
3,3-dimethyl-1-(3-nitro-1H-pyrazol-1-yl)butan-2-one
CAS Number:
1240579-26-3
Molecular Formula:
C9H13N3O3
Molecular Weight:
211.2178
MDL Number:
MFCD16164354
IUPAC Name:
3,3-dimethyl-1-(3-nitropyrazol-1-yl)butan-2-one
InChI:
InChI=1S/C9H13N3O3/c1-9(2,3)7(13)6-11-5-4-8(10-11)12(14)15/h4-5H,6H2,1-3H3
InChI Key:
IONHXGKXOAPVCM-UHFFFAOYSA-N
SMILES:
O=C(C(C)(C)C)Cn1ccc(n1)[N+](=O)[O-]
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.096g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.221g/mol
Monoisotopic Mass:
211.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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