2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one

C7H7Cl3O3 — CID 6425382

IUPAC2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one
SMILESCOC1(OC)C(Cl)=C(Cl)C(=O)C1Cl
InChIInChI=1S/C7H7Cl3O3/c1-12-7(13-2)5(9)3(8)4(11)6(7)10/h6H,1-2H3
InChIKeyNURCZIKCCHNCGK-UHFFFAOYSA-N
MW245.49 g/mol
LogP1.85
Rot. Bonds2

About 2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one

2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one (PubChem CID 6425382) has the molecular formula C7H7Cl3O3 and a molecular weight of 245.49 g/mol. Its IUPAC name is 2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one
PubChem CID6425382
Molecular FormulaC7H7Cl3O3
Molecular Weight245.49 g/mol
Exact Mass243.95
IUPAC Name2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one
SMILESCOC1(OC)C(Cl)=C(Cl)C(=O)C1Cl
InChIInChI=1S/C7H7Cl3O3/c1-12-7(13-2)5(9)3(8)4(11)6(7)10/h6H,1-2H3
InChIKeyNURCZIKCCHNCGK-UHFFFAOYSA-N
XLogP1.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.49
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-4,4-dimethoxycyclopent-2-en-1-one?
The IUPAC name of 2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one (CID 6425382) is 2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one.
What is the SMILES notation for 2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one?
The canonical SMILES for 2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one is COC1(OC)C(Cl)=C(Cl)C(=O)C1Cl.
What is the InChIKey of 2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one?
The InChIKey is NURCZIKCCHNCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3O3/c1-12-7(13-2)5(9)3(8)4(11)6(7)10/h6H,1-2H3.
What are the key properties of 2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one?
2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one has a molecular weight of 245.49 g/mol, XLogP of 1.85, 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-4,4-dimethoxycyclopent-2-en-1-one is sourced from PubChem (CID 6425382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).