Structural Complex
Chemical ID: NFR
IUPAC Name: NI-FE REDUCED ACTIVE CENTER
Formal Charge: ?
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C3 H2 Fe N Ni O2
Molecular weight: 198.592
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 8
Systematic name
Program Version Descriptor
ACDLabs 14.52 (cyanido-1kappaC)diformylironnickel(Fe-Ni)
OpenEye OEToolkits 3.1.0.0 cyano-dimethanoyl-nickelio-iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 N#C[Fe]([Ni])(C=O)C=O
InChI InChI 1.06 InChI=1S/CN.2CHO.Fe.Ni/c3*1-2;;/h;2*1H;;
InChIKey InChI 1.06 WWDMWDTTWHCODG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [Ni].O=C[Fe](C=O)C#N
SMILES CACTVS 3.385 [Ni].O=C[Fe](C=O)C#N
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C(=O)[Fe](C=O)(C#N)[Ni]
SMILES OpenEye OEToolkits 3.1.0.0 C(=O)[Fe](C=O)(C#N)[Ni]
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