5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole

C7H5N3O2 — CID 112716700

IUPAC5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole
SMILESCc1cn2c(N=C=O)cnc2o1
InChIInChI=1S/C7H5N3O2/c1-5-3-10-6(9-4-11)2-8-7(10)12-5/h2-3H,1H3
InChIKeyJOUHAUQPPYGQFX-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.20
Rot. Bonds1

About 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole

5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole (PubChem CID 112716700) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole
PubChem CID112716700
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole
SMILESCc1cn2c(N=C=O)cnc2o1
InChIInChI=1S/C7H5N3O2/c1-5-3-10-6(9-4-11)2-8-7(10)12-5/h2-3H,1H3
InChIKeyJOUHAUQPPYGQFX-UHFFFAOYSA-N
XLogP1.20
TPSA59.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole?
The IUPAC name of 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole (CID 112716700) is 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole is Cc1cn2c(N=C=O)cnc2o1.
What is the InChIKey of 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole?
The InChIKey is JOUHAUQPPYGQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c1-5-3-10-6(9-4-11)2-8-7(10)12-5/h2-3H,1H3.
What are the key properties of 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole?
5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole has a molecular weight of 163.14 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-methylimidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 112716700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).