2-(chloromethyl)-4-oxooxetane-2-carboxylic acid

C5H5ClO4 — CID 55298280

IUPAC2-(chloromethyl)-4-oxooxetane-2-carboxylic acid
SMILESO=C1CC(CCl)(C(=O)O)O1
InChIInChI=1S/C5H5ClO4/c6-2-5(4(8)9)1-3(7)10-5/h1-2H2,(H,8,9)
InChIKeySWLDVIWWSLODLO-UHFFFAOYSA-N
MW164.54 g/mol
LogP-0.00
Rot. Bonds2

About 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid

2-(chloromethyl)-4-oxooxetane-2-carboxylic acid (PubChem CID 55298280) has the molecular formula C5H5ClO4 and a molecular weight of 164.54 g/mol. Its IUPAC name is 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-4-oxooxetane-2-carboxylic acid
PubChem CID55298280
Molecular FormulaC5H5ClO4
Molecular Weight164.54 g/mol
Exact Mass163.99
IUPAC Name2-(chloromethyl)-4-oxooxetane-2-carboxylic acid
SMILESO=C1CC(CCl)(C(=O)O)O1
InChIInChI=1S/C5H5ClO4/c6-2-5(4(8)9)1-3(7)10-5/h1-2H2,(H,8,9)
InChIKeySWLDVIWWSLODLO-UHFFFAOYSA-N
XLogP-0.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.54
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid (CID 55298280) is 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid is O=C1CC(CCl)(C(=O)O)O1.
What is the InChIKey of 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid?
The InChIKey is SWLDVIWWSLODLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO4/c6-2-5(4(8)9)1-3(7)10-5/h1-2H2,(H,8,9).
What are the key properties of 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid?
2-(chloromethyl)-4-oxooxetane-2-carboxylic acid has a molecular weight of 164.54 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-oxooxetane-2-carboxylic acid is sourced from PubChem (CID 55298280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).