1,2-oxazole-3-carbonyl isocyanate

C5H2N2O3 — CID 45084065

IUPAC1,2-oxazole-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1ccon1
InChIInChI=1S/C5H2N2O3/c8-3-6-5(9)4-1-2-10-7-4/h1-2H
InChIKeySMPLHZTVTZAEII-UHFFFAOYSA-N
MW138.08 g/mol
LogP0.15
Rot. Bonds1

About 1,2-oxazole-3-carbonyl isocyanate

1,2-oxazole-3-carbonyl isocyanate (PubChem CID 45084065) has the molecular formula C5H2N2O3 and a molecular weight of 138.08 g/mol. Its IUPAC name is 1,2-oxazole-3-carbonyl isocyanate.

Molecular Properties

Compound Name1,2-oxazole-3-carbonyl isocyanate
PubChem CID45084065
Molecular FormulaC5H2N2O3
Molecular Weight138.08 g/mol
Exact Mass138.01
IUPAC Name1,2-oxazole-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1ccon1
InChIInChI=1S/C5H2N2O3/c8-3-6-5(9)4-1-2-10-7-4/h1-2H
InChIKeySMPLHZTVTZAEII-UHFFFAOYSA-N
XLogP0.15
TPSA72.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.08
LogP ≤ 50.15
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 1,2-oxazole-3-carbonyl isocyanate?
The IUPAC name of 1,2-oxazole-3-carbonyl isocyanate (CID 45084065) is 1,2-oxazole-3-carbonyl isocyanate.
What is the SMILES notation for 1,2-oxazole-3-carbonyl isocyanate?
The canonical SMILES for 1,2-oxazole-3-carbonyl isocyanate is O=C=NC(=O)c1ccon1.
What is the InChIKey of 1,2-oxazole-3-carbonyl isocyanate?
The InChIKey is SMPLHZTVTZAEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O3/c8-3-6-5(9)4-1-2-10-7-4/h1-2H.
What are the key properties of 1,2-oxazole-3-carbonyl isocyanate?
1,2-oxazole-3-carbonyl isocyanate has a molecular weight of 138.08 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole-3-carbonyl isocyanate is sourced from PubChem (CID 45084065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).