1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane

C4H3Cl3O2 — CID 175127301

IUPAC1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane
SMILESCC12OC1(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C4H3Cl3O2/c1-2-3(8-2,9-2)4(5,6)7/h1H3
InChIKeyXAMVWHSUNVCGFY-UHFFFAOYSA-N
MW189.42 g/mol
LogP1.83
Rot. Bonds

About 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane

1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane (PubChem CID 175127301) has the molecular formula C4H3Cl3O2 and a molecular weight of 189.42 g/mol. Its IUPAC name is 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane
PubChem CID175127301
Molecular FormulaC4H3Cl3O2
Molecular Weight189.42 g/mol
Exact Mass187.92
IUPAC Name1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane
SMILESCC12OC1(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C4H3Cl3O2/c1-2-3(8-2,9-2)4(5,6)7/h1H3
InChIKeyXAMVWHSUNVCGFY-UHFFFAOYSA-N
XLogP1.83
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trifluoro-3-methyloxirane
CID 22289961
3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol
CID 173021166
2-chloro-3-[chloro(difluoro)methyl]-2-fluoro-3-methyloxirane
CID 151305254
(4R)-4-methyl-4-(trichloromethyl)oxetan-2-one
CID 5325909
2,2,4,4,6,6,8,8,10,10-decamethyl-1,3,5,7,9-pentaoxecane
CID 160795972
trichloro(chloro)methane
CID 102463068
N,N,3-trimethyl-2,4-dioxabicyclo[1.1.0]butan-1-amine;hydrobromide
CID 173442274
1,1,1,2-tetrachloropropane
CID 87557158
(2R,4R,6R,8R)-1,2,4,5,6,8-hexamethyl-3,7-dioxatetracyclo[3.3.0.02,4.06,8]octane
CID 98515393
2,4,4,5,5-pentamethyl-2-(trifluoromethyl)-1,3-dioxolane
CID 58961464
2,2-dichloropropane;zinc
CID 162195997
chloromethane;dichloro(dimethyl)silane
CID 88615851

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane?
The IUPAC name of 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane (CID 175127301) is 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane.
What is the SMILES notation for 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane?
The canonical SMILES for 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane is CC12OC1(C(Cl)(Cl)Cl)O2.
What is the InChIKey of 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane?
The InChIKey is XAMVWHSUNVCGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O2/c1-2-3(8-2,9-2)4(5,6)7/h1H3.
What are the key properties of 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane?
1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane has a molecular weight of 189.42 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trichloromethyl)-2,4-dioxabicyclo[1.1.0]butane is sourced from PubChem (CID 175127301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).