4-isocyanato-3-methyl-5-phenyl-1,2-oxazole

C11H8N2O2 — CID 2776517

IUPAC4-isocyanato-3-methyl-5-phenyl-1,2-oxazole
SMILESCc1noc(-c2ccccc2)c1N=C=O
InChIInChI=1S/C11H8N2O2/c1-8-10(12-7-14)11(15-13-8)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyZSAPULDWGBONCI-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.62
Rot. Bonds2

About 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole

4-isocyanato-3-methyl-5-phenyl-1,2-oxazole (PubChem CID 2776517) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name4-isocyanato-3-methyl-5-phenyl-1,2-oxazole
PubChem CID2776517
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name4-isocyanato-3-methyl-5-phenyl-1,2-oxazole
SMILESCc1noc(-c2ccccc2)c1N=C=O
InChIInChI=1S/C11H8N2O2/c1-8-10(12-7-14)11(15-13-8)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyZSAPULDWGBONCI-UHFFFAOYSA-N
XLogP2.62
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.62
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 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole?
The IUPAC name of 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole (CID 2776517) is 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole.
What is the SMILES notation for 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole?
The canonical SMILES for 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole is Cc1noc(-c2ccccc2)c1N=C=O.
What is the InChIKey of 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole?
The InChIKey is ZSAPULDWGBONCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-8-10(12-7-14)11(15-13-8)9-5-3-2-4-6-9/h2-6H,1H3.
What are the key properties of 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole?
4-isocyanato-3-methyl-5-phenyl-1,2-oxazole has a molecular weight of 200.20 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole is sourced from PubChem (CID 2776517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).