1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone

C16H13N3O4 — CID 23659534

IUPAC1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O4/c1-11(20)18-16(13-7-9-14(10-8-13)19(21)22)23-15(17-18)12-5-3-2-4-6-12/h2-10,16H,1H3
InChIKeyFAUNHAQXBMXMCX-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.83
Rot. Bonds3

About 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 23659534) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID23659534
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O4/c1-11(20)18-16(13-7-9-14(10-8-13)19(21)22)23-15(17-18)12-5-3-2-4-6-12/h2-10,16H,1H3
InChIKeyFAUNHAQXBMXMCX-UHFFFAOYSA-N
XLogP2.83
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 23659534) is 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is FAUNHAQXBMXMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-11(20)18-16(13-7-9-14(10-8-13)19(21)22)23-15(17-18)12-5-3-2-4-6-12/h2-10,16H,1H3.
What are the key properties of 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 311.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 23659534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).