3-chloro-2,5-dioxooxolane-3-carbaldehyde

C5H3ClO4 — CID 54151069

IUPAC3-chloro-2,5-dioxooxolane-3-carbaldehyde
SMILESO=CC1(Cl)CC(=O)OC1=O
InChIInChI=1S/C5H3ClO4/c6-5(2-7)1-3(8)10-4(5)9/h2H,1H2
InChIKeyOHTYSEJBCVYNPS-UHFFFAOYSA-N
MW162.53 g/mol
LogP-0.36
Rot. Bonds1

About 3-chloro-2,5-dioxooxolane-3-carbaldehyde

3-chloro-2,5-dioxooxolane-3-carbaldehyde (PubChem CID 54151069) has the molecular formula C5H3ClO4 and a molecular weight of 162.53 g/mol. Its IUPAC name is 3-chloro-2,5-dioxooxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-chloro-2,5-dioxooxolane-3-carbaldehyde
PubChem CID54151069
Molecular FormulaC5H3ClO4
Molecular Weight162.53 g/mol
Exact Mass161.97
IUPAC Name3-chloro-2,5-dioxooxolane-3-carbaldehyde
SMILESO=CC1(Cl)CC(=O)OC1=O
InChIInChI=1S/C5H3ClO4/c6-5(2-7)1-3(8)10-4(5)9/h2H,1H2
InChIKeyOHTYSEJBCVYNPS-UHFFFAOYSA-N
XLogP-0.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.53
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5-dioxooxolane-3-carbaldehyde?
The IUPAC name of 3-chloro-2,5-dioxooxolane-3-carbaldehyde (CID 54151069) is 3-chloro-2,5-dioxooxolane-3-carbaldehyde.
What is the SMILES notation for 3-chloro-2,5-dioxooxolane-3-carbaldehyde?
The canonical SMILES for 3-chloro-2,5-dioxooxolane-3-carbaldehyde is O=CC1(Cl)CC(=O)OC1=O.
What is the InChIKey of 3-chloro-2,5-dioxooxolane-3-carbaldehyde?
The InChIKey is OHTYSEJBCVYNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClO4/c6-5(2-7)1-3(8)10-4(5)9/h2H,1H2.
What are the key properties of 3-chloro-2,5-dioxooxolane-3-carbaldehyde?
3-chloro-2,5-dioxooxolane-3-carbaldehyde has a molecular weight of 162.53 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5-dioxooxolane-3-carbaldehyde is sourced from PubChem (CID 54151069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).