3-(isocyanatomethyl)-1,2-oxazole

C5H4N2O2 — CID 15452075

IUPAC3-(isocyanatomethyl)-1,2-oxazole
SMILESO=C=NCc1ccon1
InChIInChI=1S/C5H4N2O2/c8-4-6-3-5-1-2-9-7-5/h1-2H,3H2
InChIKeyJZIBPATUFXGOTG-UHFFFAOYSA-N
MW124.10 g/mol
LogP0.51
Rot. Bonds2

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

3-(isocyanatomethyl)-1,2-oxazole (PubChem CID 15452075) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 3-(isocyanatomethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(isocyanatomethyl)-1,2-oxazole
PubChem CID15452075
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name3-(isocyanatomethyl)-1,2-oxazole
SMILESO=C=NCc1ccon1
InChIInChI=1S/C5H4N2O2/c8-4-6-3-5-1-2-9-7-5/h1-2H,3H2
InChIKeyJZIBPATUFXGOTG-UHFFFAOYSA-N
XLogP0.51
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(isocyanatomethyl)-1,2-oxazole?
The IUPAC name of 3-(isocyanatomethyl)-1,2-oxazole (CID 15452075) is 3-(isocyanatomethyl)-1,2-oxazole.
What is the SMILES notation for 3-(isocyanatomethyl)-1,2-oxazole?
The canonical SMILES for 3-(isocyanatomethyl)-1,2-oxazole is O=C=NCc1ccon1.
What is the InChIKey of 3-(isocyanatomethyl)-1,2-oxazole?
The InChIKey is JZIBPATUFXGOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c8-4-6-3-5-1-2-9-7-5/h1-2H,3H2.
What are the key properties of 3-(isocyanatomethyl)-1,2-oxazole?
3-(isocyanatomethyl)-1,2-oxazole has a molecular weight of 124.10 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)-1,2-oxazole is sourced from PubChem (CID 15452075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).