chempirical

Cnqx

C9H4N4O4CAS 115066-14-3232.16 g/mol

Open in Covalent MOL file
NNOHOHNN+OO−
NitrileNitroPhenol

Properties

Molecular formula
C9H4N4O4
Molar mass
232.16 g/mol
Exact mass
232.0233 Da
Melting point
above 300 °C
logP
0.82Crippen estimate
Polar surface area
133.2 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
1

Identifiers

CAS number
115066-14-3
SMILES
N#Cc1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey
RPXVIAFEQBNEAX-UHFFFAOYSA-N
InChI
InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)

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Names and synonyms

6 names
  • 6-Quinoxalinecarbonitrile, 1,2,3,4-tetrahydro-7-nitro-2,3-dioxo-
  • 1,2,3,4-Tetrahydro-7-nitro-2,3-dioxo-6-quinoxalinecarbonitrile
  • FG 9065
  • 6-Cyano-2,3-dihydroxy-7-nitroquinoxaline
  • 6-Cyano-7-nitroquinoxaline-2,3-dione
  • 2,3-Dioxo-7-nitro-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

Work with Cnqx

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,5-Dimethoxy-2-nitrobenzonitrile102714-71-650 % similar 4-Methyl-2-nitrobenzonitrile26830-95-548 % similar 5-Chloro-2-nitrobenzonitrile34662-31-248 % similar 4-Chloro-2-nitrobenzonitrile34662-32-348 % similar 2-Nitrobenzonitrile612-24-848 % similar 4-Nitrophthalonitrile31643-49-945 % similar 2-Nitro-4-(trifluoromethyl)benzonitrile778-94-945 % similar 4-Cyano-2-nitrophenol3272-08-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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