2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole

C17H12N2O — CID 15237344

IUPAC2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole
SMILES[C-]#[N+]Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C17H12N2O/c1-18-12-15-19-16(13-8-4-2-5-9-13)17(20-15)14-10-6-3-7-11-14/h2-11H,12H2
InChIKeyFCHZURIWPOCDME-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.43
Rot. Bonds3

About 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole

2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole (PubChem CID 15237344) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole
PubChem CID15237344
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole
SMILES[C-]#[N+]Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C17H12N2O/c1-18-12-15-19-16(13-8-4-2-5-9-13)17(20-15)14-10-6-3-7-11-14/h2-11H,12H2
InChIKeyFCHZURIWPOCDME-UHFFFAOYSA-N
XLogP4.43
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole (CID 15237344) is 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole is [C-]#[N+]Cc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole?
The InChIKey is FCHZURIWPOCDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c1-18-12-15-19-16(13-8-4-2-5-9-13)17(20-15)14-10-6-3-7-11-14/h2-11H,12H2.
What are the key properties of 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole?
2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole has a molecular weight of 260.30 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethyl)-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 15237344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).