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

C18H16BrN3O6 — CID 92712864

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

1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92712864) has the molecular formula C18H16BrN3O6 and a molecular weight of 450.25 g/mol. Its IUPAC name is 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• PubChem CID: 92712864
• Molecular Formula: C18H16BrN3O6
• Molecular Weight: 450.25 g/mol
• Exact Mass: 449.02
• IUPAC Name: 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• SMILES: COc1cc(C2=NN(C(C)=O)[C@H](c3cccc(Br)c3)O2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C18H16BrN3O6/c1-10(23)21-18(11-5-4-6-12(19)7-11)28-17(20-21)13-8-15(26-2)16(27-3)9-14(13)22(24)25/h4-9,18H,1-3H3/t18-/m0/s1
• InChIKey: XPVXFAJINUGJIB-SFHVURJKSA-N
• XLogP: 3.61
• TPSA: 103.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.25
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The IUPAC name of 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 92712864) is 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(C2=NN(C(C)=O)[C@H](c3cccc(Br)c3)O2)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The InChIKey is XPVXFAJINUGJIB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrN3O6/c1-10(23)21-18(11-5-4-6-12(19)7-11)28-17(20-21)13-8-15(26-2)16(27-3)9-14(13)22(24)25/h4-9,18H,1-3H3/t18-/m0/s1.

What are the key properties of 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 450.25 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92712864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).