2-(chloromethyl)-1,2-oxazol-3-one

C4H4ClNO2 — CID 67709553

IUPAC2-(chloromethyl)-1,2-oxazol-3-one
SMILESO=c1ccon1CCl
InChIInChI=1S/C4H4ClNO2/c5-3-6-4(7)1-2-8-6/h1-2H,3H2
InChIKeyTTYCSMCTIHGBJY-UHFFFAOYSA-N
MW133.53 g/mol
LogP0.64
Rot. Bonds1

About 2-(chloromethyl)-1,2-oxazol-3-one

2-(chloromethyl)-1,2-oxazol-3-one (PubChem CID 67709553) has the molecular formula C4H4ClNO2 and a molecular weight of 133.53 g/mol. Its IUPAC name is 2-(chloromethyl)-1,2-oxazol-3-one.

Molecular Properties

Compound Name2-(chloromethyl)-1,2-oxazol-3-one
PubChem CID67709553
Molecular FormulaC4H4ClNO2
Molecular Weight133.53 g/mol
Exact Mass132.99
IUPAC Name2-(chloromethyl)-1,2-oxazol-3-one
SMILESO=c1ccon1CCl
InChIInChI=1S/C4H4ClNO2/c5-3-6-4(7)1-2-8-6/h1-2H,3H2
InChIKeyTTYCSMCTIHGBJY-UHFFFAOYSA-N
XLogP0.64
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.53
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1,2-oxazol-3-one?
The IUPAC name of 2-(chloromethyl)-1,2-oxazol-3-one (CID 67709553) is 2-(chloromethyl)-1,2-oxazol-3-one.
What is the SMILES notation for 2-(chloromethyl)-1,2-oxazol-3-one?
The canonical SMILES for 2-(chloromethyl)-1,2-oxazol-3-one is O=c1ccon1CCl.
What is the InChIKey of 2-(chloromethyl)-1,2-oxazol-3-one?
The InChIKey is TTYCSMCTIHGBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO2/c5-3-6-4(7)1-2-8-6/h1-2H,3H2.
What are the key properties of 2-(chloromethyl)-1,2-oxazol-3-one?
2-(chloromethyl)-1,2-oxazol-3-one has a molecular weight of 133.53 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,2-oxazol-3-one is sourced from PubChem (CID 67709553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).