2-(chloromethyl)-4,5-dihydro-1,3-oxazole

C4H6ClNO — CID 18402773

IUPAC2-(chloromethyl)-4,5-dihydro-1,3-oxazole
SMILESClCC1=NCCO1
InChIInChI=1S/C4H6ClNO/c5-3-4-6-1-2-7-4/h1-3H2
InChIKeyDZIFAUJSYXNYAR-UHFFFAOYSA-N
MW119.55 g/mol
LogP0.65
Rot. Bonds1

About 2-(chloromethyl)-4,5-dihydro-1,3-oxazole

2-(chloromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 18402773) has the molecular formula C4H6ClNO and a molecular weight of 119.55 g/mol. Its IUPAC name is 2-(chloromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(chloromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID18402773
Molecular FormulaC4H6ClNO
Molecular Weight119.55 g/mol
Exact Mass119.01
IUPAC Name2-(chloromethyl)-4,5-dihydro-1,3-oxazole
SMILESClCC1=NCCO1
InChIInChI=1S/C4H6ClNO/c5-3-4-6-1-2-7-4/h1-3H2
InChIKeyDZIFAUJSYXNYAR-UHFFFAOYSA-N
XLogP0.65
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.55
LogP ≤ 50.65
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 2-(chloromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(chloromethyl)-4,5-dihydro-1,3-oxazole (CID 18402773) is 2-(chloromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(chloromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(chloromethyl)-4,5-dihydro-1,3-oxazole is ClCC1=NCCO1.
What is the InChIKey of 2-(chloromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is DZIFAUJSYXNYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClNO/c5-3-4-6-1-2-7-4/h1-3H2.
What are the key properties of 2-(chloromethyl)-4,5-dihydro-1,3-oxazole?
2-(chloromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 119.55 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 18402773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).