3-cyclopropyl-4-isocyanato-1,2-oxazole

C7H6N2O2 — CID 83914036

IUPAC3-cyclopropyl-4-isocyanato-1,2-oxazole
SMILESO=C=Nc1conc1C1CC1
InChIInChI=1S/C7H6N2O2/c10-4-8-6-3-11-9-7(6)5-1-2-5/h3,5H,1-2H2
InChIKeyGAGCIHJOBMJZTF-UHFFFAOYSA-N
MW150.14 g/mol
LogP1.52
Rot. Bonds2

About 3-cyclopropyl-4-isocyanato-1,2-oxazole

3-cyclopropyl-4-isocyanato-1,2-oxazole (PubChem CID 83914036) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 3-cyclopropyl-4-isocyanato-1,2-oxazole.

Molecular Properties

Compound Name3-cyclopropyl-4-isocyanato-1,2-oxazole
PubChem CID83914036
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name3-cyclopropyl-4-isocyanato-1,2-oxazole
SMILESO=C=Nc1conc1C1CC1
InChIInChI=1S/C7H6N2O2/c10-4-8-6-3-11-9-7(6)5-1-2-5/h3,5H,1-2H2
InChIKeyGAGCIHJOBMJZTF-UHFFFAOYSA-N
XLogP1.52
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 51.52
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-cyclopropyl-4-isocyanato-1,2-oxazole?
The IUPAC name of 3-cyclopropyl-4-isocyanato-1,2-oxazole (CID 83914036) is 3-cyclopropyl-4-isocyanato-1,2-oxazole.
What is the SMILES notation for 3-cyclopropyl-4-isocyanato-1,2-oxazole?
The canonical SMILES for 3-cyclopropyl-4-isocyanato-1,2-oxazole is O=C=Nc1conc1C1CC1.
What is the InChIKey of 3-cyclopropyl-4-isocyanato-1,2-oxazole?
The InChIKey is GAGCIHJOBMJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c10-4-8-6-3-11-9-7(6)5-1-2-5/h3,5H,1-2H2.
What are the key properties of 3-cyclopropyl-4-isocyanato-1,2-oxazole?
3-cyclopropyl-4-isocyanato-1,2-oxazole has a molecular weight of 150.14 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-isocyanato-1,2-oxazole is sourced from PubChem (CID 83914036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).