2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one

C8H9IO3 — CID 69174628

IUPAC2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(I)=C1
InChIInChI=1S/C8H9IO3/c1-11-8(12-2)4-3-7(10)6(9)5-8/h3-5H,1-2H3
InChIKeyPQWOPILEEJZXRZ-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.43
Rot. Bonds2

About 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one

2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 69174628) has the molecular formula C8H9IO3 and a molecular weight of 280.06 g/mol. Its IUPAC name is 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID69174628
Molecular FormulaC8H9IO3
Molecular Weight280.06 g/mol
Exact Mass279.96
IUPAC Name2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(I)=C1
InChIInChI=1S/C8H9IO3/c1-11-8(12-2)4-3-7(10)6(9)5-8/h3-5H,1-2H3
InChIKeyPQWOPILEEJZXRZ-UHFFFAOYSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 69174628) is 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C(I)=C1.
What is the InChIKey of 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is PQWOPILEEJZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3/c1-11-8(12-2)4-3-7(10)6(9)5-8/h3-5H,1-2H3.
What are the key properties of 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one?
2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 280.06 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 69174628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).