2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one

C8H7Cl3O3 — CID 135031237

IUPAC2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(Cl)=C(Cl)C=C1Cl
InChIInChI=1S/C8H7Cl3O3/c1-13-8(14-2)5(10)3-4(9)6(11)7(8)12/h3H,1-2H3
InChIKeyMJYSARAQRHUNST-UHFFFAOYSA-N
MW257.50 g/mol
LogP2.37
Rot. Bonds2

About 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one

2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 135031237) has the molecular formula C8H7Cl3O3 and a molecular weight of 257.50 g/mol. Its IUPAC name is 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID135031237
Molecular FormulaC8H7Cl3O3
Molecular Weight257.50 g/mol
Exact Mass255.95
IUPAC Name2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(Cl)=C(Cl)C=C1Cl
InChIInChI=1S/C8H7Cl3O3/c1-13-8(14-2)5(10)3-4(9)6(11)7(8)12/h3H,1-2H3
InChIKeyMJYSARAQRHUNST-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.50
LogP ≤ 52.37
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 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 135031237) is 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C(=O)C(Cl)=C(Cl)C=C1Cl.
What is the InChIKey of 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is MJYSARAQRHUNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O3/c1-13-8(14-2)5(10)3-4(9)6(11)7(8)12/h3H,1-2H3.
What are the key properties of 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one?
2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 257.50 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135031237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).