2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one

C8H8Cl2O3 — CID 118664274

IUPAC2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O3/c1-12-8(13-2)4-3-5(11)6(9)7(8)10/h3-4H,1-2H3
InChIKeyHAPDGDUNTUEIFF-UHFFFAOYSA-N
MW223.05 g/mol
LogP1.80
Rot. Bonds2

About 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one

2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 118664274) has the molecular formula C8H8Cl2O3 and a molecular weight of 223.05 g/mol. Its IUPAC name is 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID118664274
Molecular FormulaC8H8Cl2O3
Molecular Weight223.05 g/mol
Exact Mass221.99
IUPAC Name2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O3/c1-12-8(13-2)4-3-5(11)6(9)7(8)10/h3-4H,1-2H3
InChIKeyHAPDGDUNTUEIFF-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.05
LogP ≤ 51.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 118664274) is 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C(Cl)=C1Cl.
What is the InChIKey of 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is HAPDGDUNTUEIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3/c1-12-8(13-2)4-3-5(11)6(9)7(8)10/h3-4H,1-2H3.
What are the key properties of 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 223.05 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 118664274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).