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Home > Nitro Compounds > 956961-96-9
956961-96-9 | 3,5-DIMETHYL-1-(3-METHYL-BENZYL)-4-NITRO-1H-PYRAZOLE
CAS No: 956961-96-9 Catalog No: AG01AO1G MDL No:MFCD05855638
Product Description
Catalog Number:
AG01AO1G
Chemical Name:
3,5-DIMETHYL-1-(3-METHYL-BENZYL)-4-NITRO-1H-PYRAZOLE
CAS Number:
956961-96-9
Molecular Formula:
C13H15N3O2
Molecular Weight:
245.2771
MDL Number:
MFCD05855638
IUPAC Name:
3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-nitropyrazole
InChI:
InChI=1S/C13H15N3O2/c1-9-5-4-6-12(7-9)8-15-11(3)13(16(17)18)10(2)14-15/h4-7H,8H2,1-3H3
InChI Key:
MMBQFLYRHBRCFY-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)Cn1nc(c(c1C)[N+](=O)[O-])C
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.282g/mol
Monoisotopic Mass:
245.116g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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