3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one

C13H11Br2N5O3 — CID 175237252

About 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one

3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 175237252) has the molecular formula C13H11Br2N5O3 and a molecular weight of 445.07 g/mol. Its IUPAC name is 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one
• PubChem CID: 175237252
• Molecular Formula: C13H11Br2N5O3
• Molecular Weight: 445.07 g/mol
• Exact Mass: 442.92
• IUPAC Name: 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one
• SMILES: O=c1onc(-c2nonc2NCCBr)n1Cc1cccc(Br)c1
• InChI: InChI=1S/C13H11Br2N5O3/c14-4-5-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-8-2-1-3-9(15)6-8/h1-3,6H,4-5,7H2,(H,16,18)
• InChIKey: DIVGWLHUXQEFDT-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.07
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 175237252) is 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2NCCBr)n1Cc1cccc(Br)c1.

What is the InChIKey of 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one?

The InChIKey is DIVGWLHUXQEFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N5O3/c14-4-5-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-8-2-1-3-9(15)6-8/h1-3,6H,4-5,7H2,(H,16,18).

What are the key properties of 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one?

3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 445.07 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 175237252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).