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Home > Nitro Compounds > 91136-08-2
91136-08-2 | 4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzonitrile
CAS No: 91136-08-2 Catalog No: AG00JV27 MDL No:MFCD02029345
Product Description
Catalog Number:
AG00JV27
Chemical Name:
4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzonitrile
CAS Number:
91136-08-2
Molecular Formula:
C11H8N4O2
Molecular Weight:
228.2068
MDL Number:
MFCD02029345
IUPAC Name:
4-[(4-nitropyrazol-1-yl)methyl]benzonitrile
InChI:
InChI=1S/C11H8N4O2/c12-5-9-1-3-10(4-2-9)7-14-8-11(6-13-14)15(16)17/h1-4,6,8H,7H2
InChI Key:
BXCKPHGJASSAGU-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Cn1ncc(c1)[N+](=O)[O-]
Properties
Complexity:
324
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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