1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone

C8H8I2O — CID 89166052

IUPAC1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(I)=CC(I)C1
InChIInChI=1S/C8H8I2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2,4,8H,3H2,1H3
InChIKeyMWXQUGGSMFEVBP-UHFFFAOYSA-N
MW373.96 g/mol
LogP3.03
Rot. Bonds1

About 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone

1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 89166052) has the molecular formula C8H8I2O and a molecular weight of 373.96 g/mol. Its IUPAC name is 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone
PubChem CID89166052
Molecular FormulaC8H8I2O
Molecular Weight373.96 g/mol
Exact Mass373.87
IUPAC Name1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(I)=CC(I)C1
InChIInChI=1S/C8H8I2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2,4,8H,3H2,1H3
InChIKeyMWXQUGGSMFEVBP-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.96
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone (CID 89166052) is 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone is CC(=O)C1=CC(I)=CC(I)C1.
What is the InChIKey of 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is MWXQUGGSMFEVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8I2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2,4,8H,3H2,1H3.
What are the key properties of 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone?
1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 373.96 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diiodocyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 89166052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).