1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone

C7H7IO — CID 158914895

IUPAC1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(I)=CC1
InChIInChI=1S/C7H7IO/c1-5(9)6-2-3-7(8)4-6/h3-4H,2H2,1H3
InChIKeyIVLXTUGAOFXSGO-UHFFFAOYSA-N
MW234.04 g/mol
LogP2.22
Rot. Bonds1

About 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone

1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone (PubChem CID 158914895) has the molecular formula C7H7IO and a molecular weight of 234.04 g/mol. Its IUPAC name is 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone
PubChem CID158914895
Molecular FormulaC7H7IO
Molecular Weight234.04 g/mol
Exact Mass233.95
IUPAC Name1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(I)=CC1
InChIInChI=1S/C7H7IO/c1-5(9)6-2-3-7(8)4-6/h3-4H,2H2,1H3
InChIKeyIVLXTUGAOFXSGO-UHFFFAOYSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone (CID 158914895) is 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone is CC(=O)C1=CC(I)=CC1.
What is the InChIKey of 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone?
The InChIKey is IVLXTUGAOFXSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO/c1-5(9)6-2-3-7(8)4-6/h3-4H,2H2,1H3.
What are the key properties of 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone?
1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone has a molecular weight of 234.04 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodocyclopenta-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 158914895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).