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Home > Nitro Compounds > 898053-51-5
898053-51-5 | 5-METHYL-1-(2-METHYL-BENZYL)-3-NITRO-1H-PYRAZOLE
CAS No: 898053-51-5 Catalog No: AG01ANYE MDL No:MFCD04970019
Product Description
Catalog Number:
AG01ANYE
Chemical Name:
5-METHYL-1-(2-METHYL-BENZYL)-3-NITRO-1H-PYRAZOLE
CAS Number:
898053-51-5
Molecular Formula:
C12H13N3O2
Molecular Weight:
231.2505
MDL Number:
MFCD04970019
IUPAC Name:
5-methyl-1-[(2-methylphenyl)methyl]-3-nitropyrazole
InChI:
InChI=1S/C12H13N3O2/c1-9-5-3-4-6-11(9)8-14-10(2)7-12(13-14)15(16)17/h3-7H,8H2,1-2H3
InChI Key:
HHNLXDQLUQGGJY-UHFFFAOYSA-N
SMILES:
Cc1ccccc1Cn1nc(cc1C)[N+](=O)[O-]
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.255g/mol
Monoisotopic Mass:
231.101g/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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