ISDA: 3WJC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RMD

IUPAC Name: [(1,2,5,6-eta)-cycloocta-1,5-diene]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC(=O)N1CC[c-]12->[Rh]345678(<-[CH]9=[CH]->3CC[CH]->4=[CH]->5CC9)<-[cH]([cH]->6[cH]->71)[cH]->82

InChI: InChI=1S/C11H12NO2.C8H8.Rh/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-6-8-7-5-3-1;/h1-4H,5-8H2;1-2,7-8H2;/q-1;;

InChI Key: WFHOZMBLTPWXEF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H24 N O2 Rh

Molecular weight: 401.305

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(1,2,5,6-eta)-cycloocta-1,5-diene]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1CCC(=O)N1CCC12[CH]3=[CH]4[CH]5=[CH]1[Rh]3451342[CH]=2CC[CH]4=[CH]3CC[CH]=21
InChI	InChI	1.06	InChI=1S/C11H12NO2.C8H12.Rh/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-6-8-7-5-3-1;/h1-4H,5-8H2;1-2,7-8H,3-6H2;/b;2-1-,8-7-;
InChIKey	InChI	1.06	SZAWNSHHLUVDRC-GHDUESPLSA-N
SMILES_CANONICAL	CACTVS	3.385	[Rh]C1(CCN2C(=O)CCC2=O)C=CC=C1.C3CC=CCCC=C3
SMILES	CACTVS	3.385	[Rh]C1(CCN2C(=O)CCC2=O)C=CC=C1.C3CC=CCCC=C3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1C[CH]2=[CH]3[Rh]245678([CH]1=[CH]4CC3)[CH]9=[CH]5C6([CH]7=[CH]89)CCN1C(=O)CCC1=O
SMILES	OpenEye OEToolkits	3.1.0.0	C1C[CH]2=[CH]3[Rh]245678([CH]1=[CH]4CC3)[CH]9=[CH]5C6([CH]7=[CH]89)CCN1C(=O)CCC1=O