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NTD

Summary
Name:2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE
Formula:C14 H10 F3 N O5
Formal charge:0
Formula weight:329.228 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione
OpenEye OEToolkits1.5.02-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2C(=C(\O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)\C(=O)CCC2
SMILES_CANONICALCACTVS3.341OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O
SMILESCACTVS3.341OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O
InChIInChI1.03InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
InChIKeyInChI1.03PMHVFNYNPNKNRO-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

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