3-(chloromethyl)-1,2-oxazole

C4H4ClNO — CID 4913025

IUPAC3-(chloromethyl)-1,2-oxazole
SMILESClCc1ccon1
InChIInChI=1S/C4H4ClNO/c5-3-4-1-2-7-6-4/h1-2H,3H2
InChIKeyMKFCBJOVMMLPRT-UHFFFAOYSA-N
MW117.53 g/mol
LogP1.41
Rot. Bonds1

About 3-(chloromethyl)-1,2-oxazole

3-(chloromethyl)-1,2-oxazole (PubChem CID 4913025) has the molecular formula C4H4ClNO and a molecular weight of 117.53 g/mol. Its IUPAC name is 3-(chloromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(chloromethyl)-1,2-oxazole
PubChem CID4913025
Molecular FormulaC4H4ClNO
Molecular Weight117.53 g/mol
Exact Mass117.00
IUPAC Name3-(chloromethyl)-1,2-oxazole
SMILESClCc1ccon1
InChIInChI=1S/C4H4ClNO/c5-3-4-1-2-7-6-4/h1-2H,3H2
InChIKeyMKFCBJOVMMLPRT-UHFFFAOYSA-N
XLogP1.41
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.53
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,2-oxazole?
The IUPAC name of 3-(chloromethyl)-1,2-oxazole (CID 4913025) is 3-(chloromethyl)-1,2-oxazole.
What is the SMILES notation for 3-(chloromethyl)-1,2-oxazole?
The canonical SMILES for 3-(chloromethyl)-1,2-oxazole is ClCc1ccon1.
What is the InChIKey of 3-(chloromethyl)-1,2-oxazole?
The InChIKey is MKFCBJOVMMLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO/c5-3-4-1-2-7-6-4/h1-2H,3H2.
What are the key properties of 3-(chloromethyl)-1,2-oxazole?
3-(chloromethyl)-1,2-oxazole has a molecular weight of 117.53 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,2-oxazole is sourced from PubChem (CID 4913025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).