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Home > Nitro Compounds > 955585-07-6
955585-07-6 | 2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile
CAS No: 955585-07-6 Catalog No: AG00J94Z MDL No:MFCD08559010
Product Description
Catalog Number:
AG00J94Z
Chemical Name:
2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile
CAS Number:
955585-07-6
Molecular Formula:
C12H10N4O2
Molecular Weight:
242.2334
MDL Number:
MFCD08559010
IUPAC Name:
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzonitrile
InChI:
InChI=1S/C12H10N4O2/c1-8-5-9(2)15(14-8)12-4-3-11(16(17)18)6-10(12)7-13/h3-6H,1-2H3
InChI Key:
XLSRSLZQXAFDDJ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1n1nc(cc1C)C)[N+](=O)[O-]
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.08g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.238g/mol
Monoisotopic Mass:
242.08g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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