3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole

C15H12N2O3 — CID 14247401

IUPAC3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(c3ccccc3)C2)cc1
InChIInChI=1S/C15H12N2O3/c18-17(19)13-8-6-11(7-9-13)14-10-15(20-16-14)12-4-2-1-3-5-12/h1-9,15H,10H2
InChIKeyCWCDIEZVOCVIEL-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.46
Rot. Bonds3

About 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole

3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 14247401) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID14247401
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(c3ccccc3)C2)cc1
InChIInChI=1S/C15H12N2O3/c18-17(19)13-8-6-11(7-9-13)14-10-15(20-16-14)12-4-2-1-3-5-12/h1-9,15H,10H2
InChIKeyCWCDIEZVOCVIEL-UHFFFAOYSA-N
XLogP3.46
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole (CID 14247401) is 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole is O=[N+]([O-])c1ccc(C2=NOC(c3ccccc3)C2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is CWCDIEZVOCVIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-17(19)13-8-6-11(7-9-13)14-10-15(20-16-14)12-4-2-1-3-5-12/h1-9,15H,10H2.
What are the key properties of 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole?
3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 268.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 14247401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).