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

C16H14N2O3 — CID 59544965

IUPAC5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C16H14N2O3/c19-18(20)14-8-6-13(7-9-14)16-11-15(21-17-16)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyIISSBZMWJYMUSP-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.33
Rot. Bonds4

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

5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 59544965) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
PubChem CID59544965
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C16H14N2O3/c19-18(20)14-8-6-13(7-9-14)16-11-15(21-17-16)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyIISSBZMWJYMUSP-UHFFFAOYSA-N
XLogP3.33
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.33
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 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (CID 59544965) is 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is O=[N+]([O-])c1ccc(C2=NOC(Cc3ccccc3)C2)cc1.
What is the InChIKey of 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is IISSBZMWJYMUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-18(20)14-8-6-13(7-9-14)16-11-15(21-17-16)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2.
What are the key properties of 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 282.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 59544965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).