4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one

C4H6ClN2O2+ — CID 53275594

IUPAC4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESC[n+]1[nH]oc(=O)c1CCl
InChIInChI=1S/C4H5ClN2O2/c1-7-3(2-5)4(8)9-6-7/h2H2,1H3/p+1
InChIKeyAJJNSCVUWLOGMU-UHFFFAOYSA-O
MW149.56 g/mol
LogP-0.47
Rot. Bonds1

About 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one

4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53275594) has the molecular formula C4H6ClN2O2+ and a molecular weight of 149.56 g/mol. Its IUPAC name is 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one
PubChem CID53275594
Molecular FormulaC4H6ClN2O2+
Molecular Weight149.56 g/mol
Exact Mass149.01
IUPAC Name4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESC[n+]1[nH]oc(=O)c1CCl
InChIInChI=1S/C4H5ClN2O2/c1-7-3(2-5)4(8)9-6-7/h2H2,1H3/p+1
InChIKeyAJJNSCVUWLOGMU-UHFFFAOYSA-O
XLogP-0.47
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.56
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one 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 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53275594) is 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one is C[n+]1[nH]oc(=O)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is AJJNSCVUWLOGMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H5ClN2O2/c1-7-3(2-5)4(8)9-6-7/h2H2,1H3/p+1.
What are the key properties of 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one?
4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 149.56 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53275594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).