bis(1-cyclopenta-2,4-dien-1-ylethanone);iron

C14H16FeO2 — CID 176507815

IUPACbis(1-cyclopenta-2,4-dien-1-ylethanone);iron
SMILESCC(=O)C1C=CC=C1.CC(=O)C1C=CC=C1.[Fe]
InChIInChI=1S/2C7H8O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5,7H,1H3;
InChIKeyQJKFCQKYORHYQF-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.63
Rot. Bonds2

About bis(1-cyclopenta-2,4-dien-1-ylethanone);iron

bis(1-cyclopenta-2,4-dien-1-ylethanone);iron (PubChem CID 176507815) has the molecular formula C14H16FeO2 and a molecular weight of 272.12 g/mol. Its IUPAC name is bis(1-cyclopenta-2,4-dien-1-ylethanone);iron.

Molecular Properties

Compound Namebis(1-cyclopenta-2,4-dien-1-ylethanone);iron
PubChem CID176507815
Molecular FormulaC14H16FeO2
Molecular Weight272.12 g/mol
Exact Mass272.05
IUPAC Namebis(1-cyclopenta-2,4-dien-1-ylethanone);iron
SMILESCC(=O)C1C=CC=C1.CC(=O)C1C=CC=C1.[Fe]
InChIInChI=1S/2C7H8O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5,7H,1H3;
InChIKeyQJKFCQKYORHYQF-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,2-di(cyclopenta-2,4-dien-1-yl)ethane-1,2-dione
CID 102577689
1-cyclopenta-2,4-dien-1-yl-2-methylprop-2-en-1-one
CID 87460656
cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate
CID 175912306
1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one
CID 15771385
1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
CID 15577447
cyclohepta-2,4,6-triene-1-carboxylic acid
CID 10844436
acetic acid;cyclohexa-3,5-diene-1,2-diol
CID 71339851
1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
CID 45085524
N-(2-acetamidoethyl)cyclopenta-2,4-diene-1-carboxamide
CID 102026166
1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone
CID 22465105
1-[(2S)-1,2-dihydropyridin-2-yl]ethanone
CID 93493769
1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 15784096

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopenta-2,4-dien-1-ylethanone);iron?
The IUPAC name of bis(1-cyclopenta-2,4-dien-1-ylethanone);iron (CID 176507815) is bis(1-cyclopenta-2,4-dien-1-ylethanone);iron.
What is the SMILES notation for bis(1-cyclopenta-2,4-dien-1-ylethanone);iron?
The canonical SMILES for bis(1-cyclopenta-2,4-dien-1-ylethanone);iron is CC(=O)C1C=CC=C1.CC(=O)C1C=CC=C1.[Fe].
What is the InChIKey of bis(1-cyclopenta-2,4-dien-1-ylethanone);iron?
The InChIKey is QJKFCQKYORHYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5,7H,1H3;.
What are the key properties of bis(1-cyclopenta-2,4-dien-1-ylethanone);iron?
bis(1-cyclopenta-2,4-dien-1-ylethanone);iron has a molecular weight of 272.12 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-2,4-dien-1-ylethanone);iron is sourced from PubChem (CID 176507815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).