3-chloro-2-oxooxolane-3-carbaldehyde

C5H5ClO3 — CID 14926892

IUPAC3-chloro-2-oxooxolane-3-carbaldehyde
SMILESO=CC1(Cl)CCOC1=O
InChIInChI=1S/C5H5ClO3/c6-5(3-7)1-2-9-4(5)8/h3H,1-2H2
InChIKeyXZHMCWQITGVTBW-UHFFFAOYSA-N
MW148.55 g/mol
LogP0.11
Rot. Bonds1

About 3-chloro-2-oxooxolane-3-carbaldehyde

3-chloro-2-oxooxolane-3-carbaldehyde (PubChem CID 14926892) has the molecular formula C5H5ClO3 and a molecular weight of 148.55 g/mol. Its IUPAC name is 3-chloro-2-oxooxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-chloro-2-oxooxolane-3-carbaldehyde
PubChem CID14926892
Molecular FormulaC5H5ClO3
Molecular Weight148.55 g/mol
Exact Mass147.99
IUPAC Name3-chloro-2-oxooxolane-3-carbaldehyde
SMILESO=CC1(Cl)CCOC1=O
InChIInChI=1S/C5H5ClO3/c6-5(3-7)1-2-9-4(5)8/h3H,1-2H2
InChIKeyXZHMCWQITGVTBW-UHFFFAOYSA-N
XLogP0.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.55
LogP ≤ 50.11
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-3-methyloxolan-2-one
CID 46845977
3-Chloro-2,5-dioxooxolane-3-carbaldehyde
CID 54151069
Ethyl 2-chloro-2-formylbutanoate
CID 126708509

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-oxooxolane-3-carbaldehyde?
The IUPAC name of 3-chloro-2-oxooxolane-3-carbaldehyde (CID 14926892) is 3-chloro-2-oxooxolane-3-carbaldehyde.
What is the SMILES notation for 3-chloro-2-oxooxolane-3-carbaldehyde?
The canonical SMILES for 3-chloro-2-oxooxolane-3-carbaldehyde is O=CC1(Cl)CCOC1=O.
What is the InChIKey of 3-chloro-2-oxooxolane-3-carbaldehyde?
The InChIKey is XZHMCWQITGVTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO3/c6-5(3-7)1-2-9-4(5)8/h3H,1-2H2.
What are the key properties of 3-chloro-2-oxooxolane-3-carbaldehyde?
3-chloro-2-oxooxolane-3-carbaldehyde has a molecular weight of 148.55 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-oxooxolane-3-carbaldehyde is sourced from PubChem (CID 14926892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).