4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde

C5H4Cl2O3 — CID 174682516

IUPAC4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde
SMILESO=CC1OC=C(C(Cl)Cl)O1
InChIInChI=1S/C5H4Cl2O3/c6-5(7)3-2-9-4(1-8)10-3/h1-2,4-5H
InChIKeyHSTYTJIGAZVZRW-UHFFFAOYSA-N
MW182.99 g/mol
LogP1.20
Rot. Bonds2

About 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde

4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde (PubChem CID 174682516) has the molecular formula C5H4Cl2O3 and a molecular weight of 182.99 g/mol. Its IUPAC name is 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde.

Molecular Properties

Compound Name4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde
PubChem CID174682516
Molecular FormulaC5H4Cl2O3
Molecular Weight182.99 g/mol
Exact Mass181.95
IUPAC Name4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde
SMILESO=CC1OC=C(C(Cl)Cl)O1
InChIInChI=1S/C5H4Cl2O3/c6-5(7)3-2-9-4(1-8)10-3/h1-2,4-5H
InChIKeyHSTYTJIGAZVZRW-UHFFFAOYSA-N
XLogP1.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.99
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1,3-dioxole-2-carbaldehyde
CID 174516282
1,3,5-trioxane-2,4,6-tricarbaldehyde
CID 54209022
2-methyl-1,3-dioxole-4-carbaldehyde
CID 141047298
4,5-dipropyl-1,3-dioxole-2-carbaldehyde
CID 174516284
5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde
CID 174828016
4,4-dimethyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
CID 174507090
3-methylidene-2H-azete-2-carbaldehyde
CID 142770263
3-(4-fluorophenyl)-1,4,2-dioxazole-5-carbaldehyde
CID 175121706
5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde
CID 174840967
4-chloro-1,3-dioxolane-2-carbaldehyde
CID 174481906
(2S)-5-oxo-2H-furan-2-carbaldehyde
CID 163953741
5-ethyl-5-phenyl-1,3-dioxane-2-carbaldehyde
CID 174828336

Frequently Asked Questions

What is the IUPAC name of 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde?
The IUPAC name of 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde (CID 174682516) is 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde.
What is the SMILES notation for 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde?
The canonical SMILES for 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde is O=CC1OC=C(C(Cl)Cl)O1.
What is the InChIKey of 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde?
The InChIKey is HSTYTJIGAZVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2O3/c6-5(7)3-2-9-4(1-8)10-3/h1-2,4-5H.
What are the key properties of 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde?
4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde has a molecular weight of 182.99 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)-1,3-dioxole-2-carbaldehyde is sourced from PubChem (CID 174682516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).