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Home > Nitro Compounds > 898053-54-8
898053-54-8 | 1-BENZYL-5-METHYL-3-NITRO-1H-PYRAZOLE
CAS No: 898053-54-8 Catalog No: AG01ANXO MDL No:MFCD04969955
Product Description
Catalog Number:
AG01ANXO
Chemical Name:
1-BENZYL-5-METHYL-3-NITRO-1H-PYRAZOLE
CAS Number:
898053-54-8
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
MDL Number:
MFCD04969955
IUPAC Name:
1-benzyl-5-methyl-3-nitropyrazole
InChI:
InChI=1S/C11H11N3O2/c1-9-7-11(14(15)16)12-13(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChI Key:
KAGRJYDQTGZIGS-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1nn(c(c1)C)Cc1ccccc1
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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