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Home > Nitro Compounds > 126388-92-9
126388-92-9 | Benzoic acid, 2-cyano-4-nitro-
CAS No: 126388-92-9 Catalog No: AG000SQL MDL No:MFCD09999827
Product Description
Catalog Number:
AG000SQL
Chemical Name:
Benzoic acid, 2-cyano-4-nitro-
CAS Number:
126388-92-9
Molecular Formula:
C8H4N2O4
Molecular Weight:
192.1284
MDL Number:
MFCD09999827
IUPAC Name:
2-cyano-4-nitrobenzoic acid
InChI:
InChI=1S/C8H4N2O4/c9-4-5-3-6(10(13)14)1-2-7(5)8(11)12/h1-3H,(H,11,12)
InChI Key:
BLNXTHLTJNAHOI-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1C(=O)O)[N+](=O)[O-]
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.017g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
192.13g/mol
Monoisotopic Mass:
192.017g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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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