ISDA: 1GJM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FEM

IUPAC Name: N-(2-FERROCENYLETHYL)MALEIMIDE

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC(=O)N1CC[c]12->[Fe]3456789(<-[cH]%10[cH]->3[cH]->4[cH-]->5[cH]->6%10)<-[cH]([cH]->71)[cH-]->8[cH]->92

InChI: InChI=1S/C11H11NO2.C5H4.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1,3-4H,5-8H2;1-4H;/q2*-1;

InChI Key: ATTFXWWVMHJLTJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H17 Fe N O2

Molecular weight: 311.157

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye/Lexichem	1.4	iron; $l^{1}-carbane; 1-propylpyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H12NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-4H,5-8H2;1-5H;
InChIKey	InChI	1.06	OWBVXAMOKWDXAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCC(=O)N1CCC2=C[C@@H]([Fe]C3C=CC=C3)C=C2
SMILES	CACTVS	3.385	O=C1CCC(=O)N1CCC2=C[CH]([Fe]C3C=CC=C3)C=C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CC(=O)N(C1=O)CCC23=[CH]4[Fe]2567891([C@H]4[CH]5=[CH]63)[CH]2=[CH]7C8[CH]9=[CH]12
SMILES	OpenEye OEToolkits	2.0.7	C1CC(=O)N(C1=O)CCC23=[CH]4[Fe]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12