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Home > Nitro Compounds > 957501-01-8
957501-01-8 | 3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzonitrile
CAS No: 957501-01-8 Catalog No: AG00JV24 MDL No:MFCD02029353
Product Description
Catalog Number:
AG00JV24
Chemical Name:
3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzonitrile
CAS Number:
957501-01-8
Molecular Formula:
C11H8N4O2
Molecular Weight:
228.2068
MDL Number:
MFCD02029353
IUPAC Name:
3-[(4-nitropyrazol-1-yl)methyl]benzonitrile
InChI:
InChI=1S/C11H8N4O2/c12-5-9-2-1-3-10(4-9)7-14-8-11(6-13-14)15(16)17/h1-4,6,8H,7H2
InChI Key:
GDRDZXJSBMVENL-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)Cn1ncc(c1)[N+](=O)[O-]
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.065g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.211g/mol
Monoisotopic Mass:
228.065g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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