2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one

C8H7Cl3O3 — CID 117060174

IUPAC2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
SMILESO=C1OC(C(Cl)(Cl)Cl)OC2=C1CCC2
InChIInChI=1S/C8H7Cl3O3/c9-8(10,11)7-13-5-3-1-2-4(5)6(12)14-7/h7H,1-3H2
InChIKeyMFOYWPPZRJWEGF-UHFFFAOYSA-N
MW257.50 g/mol
LogP2.69
Rot. Bonds

About 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one

2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one (PubChem CID 117060174) has the molecular formula C8H7Cl3O3 and a molecular weight of 257.50 g/mol. Its IUPAC name is 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
PubChem CID117060174
Molecular FormulaC8H7Cl3O3
Molecular Weight257.50 g/mol
Exact Mass255.95
IUPAC Name2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
SMILESO=C1OC(C(Cl)(Cl)Cl)OC2=C1CCC2
InChIInChI=1S/C8H7Cl3O3/c9-8(10,11)7-13-5-3-1-2-4(5)6(12)14-7/h7H,1-3H2
InChIKeyMFOYWPPZRJWEGF-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 54249415
2-methyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 134919691
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 573789
Cyclopenta-1,3-dioxin-4(5H)-one, 2-(1,1-dimethylethyl)-6,7-dihydro-, (S)-
CID 14382704

Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The IUPAC name of 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one (CID 117060174) is 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one.
What is the SMILES notation for 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The canonical SMILES for 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one is O=C1OC(C(Cl)(Cl)Cl)OC2=C1CCC2.
What is the InChIKey of 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The InChIKey is MFOYWPPZRJWEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O3/c9-8(10,11)7-13-5-3-1-2-4(5)6(12)14-7/h7H,1-3H2.
What are the key properties of 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one has a molecular weight of 257.50 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one is sourced from PubChem (CID 117060174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).