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Home > Nitro Compounds > 942852-81-5
942852-81-5 | 3-methyl-4-(4-nitro-1H-pyrazol-1-yl)butan-2-one
CAS No: 942852-81-5 Catalog No: AG00JDO8 MDL No:MFCD08457674
Product Description
Catalog Number:
AG00JDO8
Chemical Name:
3-methyl-4-(4-nitro-1H-pyrazol-1-yl)butan-2-one
CAS Number:
942852-81-5
Molecular Formula:
C8H11N3O3
Molecular Weight:
197.1912
MDL Number:
MFCD08457674
IUPAC Name:
3-methyl-4-(4-nitropyrazol-1-yl)butan-2-one
InChI:
InChI=1S/C8H11N3O3/c1-6(7(2)12)4-10-5-8(3-9-10)11(13)14/h3,5-6H,4H2,1-2H3
InChI Key:
XUYUKRNZHMMHIT-UHFFFAOYSA-N
SMILES:
CC(=O)C(Cn1ncc(c1)[N+](=O)[O-])C
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.08g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
197.194g/mol
Monoisotopic Mass:
197.08g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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