ISDA: 1a3l

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CFC

IUPAC Name: 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [C]12=[C]3[C-]4[CH]5->[Fe]1346789(<-[CH]1=[C]6[C]7=[C]8[C-]19)[C]=52

InChI: InChI=1S/2C5.Fe/c2*1-2-4-5-3-1;/q2*-1;

InChI Key: ONIKPDRHNFYYOY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 Fe N O3

Molecular weight: 301.119

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(1,2,3,4,5-eta)-2-carboxycyclopentadienyl][(1,2,3,4,5-eta)-2-(dimethylcarbamoyl)cyclopentadienyl]iron

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)C(=O)C12=[CH]3[CH]4=[CH]5C1[Fe]31365422[CH]4=[CH]1[CH]3=C2(C46)C(=O)O
InChI	InChI	1.06	InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);
InChIKey	InChI	1.06	QUKRDAUIFVLNSE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)C1=CC=C[C@@H]1[Fe][C@@H]2C=CC=C2C(O)=O
SMILES	CACTVS	3.385	CN(C)C(=O)C1=CC=C[CH]1[Fe][CH]2C=CC=C2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)C(=O)C12=[CH]3[Fe]1456789([C@H]2[CH]4=[CH]53)[C@@H]1[CH]6=[CH]7[CH]8=C91C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)C(=O)C12=[CH]3[Fe]1456789([CH]3=[CH]4C52)[CH]1=[CH]6C7C8(=[CH]91)C(=O)O