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Home > Nitro Compounds > 89001-53-6
89001-53-6 | 2-Methyl-4-nitrobenzonitrile
CAS No: 89001-53-6 Catalog No: AG0046A3 MDL No:MFCD03095378
Product Description
Catalog Number:
AG0046A3
Chemical Name:
2-Methyl-4-nitrobenzonitrile
CAS Number:
89001-53-6
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD03095378
IUPAC Name:
2-methyl-4-nitrobenzonitrile
InChI:
InChI=1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
InChI Key:
RNTFKDBRMXYEPR-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1C)[N+](=O)[O-]
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits. | Bioorganic & medicinal chemistry 20120501 |
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