1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron(2+)

2.1.2 InChI

InChI=1S/C7H3O.C5H.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h1H3;1H;/q2*-5;+2

2.1.3 InChI Key

ZXYXIDQJWRIVHI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)[C-]1[C-]=[C-][C-]=[C-]1.[CH-]1[C-]=[C-][C-]=[C-]1.[Fe+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nsc115511

2. Nsc-115511

2.3 Create Date

2008-02-29

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₄FeO-₈
Molecular Weight	220.00 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	1
Exact Mass	219.961150 g/mol
Monoisotopic Mass	219.961150 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	-8
Complexity	263
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

CAS 1271-55-2