3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole

C11H8N2O3 — CID 83917185

IUPAC3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccccc1-c1cc(N=C=O)no1
InChIInChI=1S/C11H8N2O3/c1-15-9-5-3-2-4-8(9)10-6-11(12-7-14)13-16-10/h2-6H,1H3
InChIKeyGZSJUULILQLSBT-UHFFFAOYSA-N
MW216.20 g/mol
LogP2.32
Rot. Bonds3

About 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole

3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole (PubChem CID 83917185) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole
PubChem CID83917185
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccccc1-c1cc(N=C=O)no1
InChIInChI=1S/C11H8N2O3/c1-15-9-5-3-2-4-8(9)10-6-11(12-7-14)13-16-10/h2-6H,1H3
InChIKeyGZSJUULILQLSBT-UHFFFAOYSA-N
XLogP2.32
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 52.32
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 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole (CID 83917185) is 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole is COc1ccccc1-c1cc(N=C=O)no1.
What is the InChIKey of 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole?
The InChIKey is GZSJUULILQLSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-15-9-5-3-2-4-8(9)10-6-11(12-7-14)13-16-10/h2-6H,1H3.
What are the key properties of 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole?
3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole has a molecular weight of 216.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 83917185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).