5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine

C16H13BrIN3O3 — CID 91683272

About 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine

5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 91683272) has the molecular formula C16H13BrIN3O3 and a molecular weight of 502.11 g/mol. Its IUPAC name is 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 91683272
• Molecular Formula: C16H13BrIN3O3
• Molecular Weight: 502.11 g/mol
• Exact Mass: 500.92
• IUPAC Name: 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine
• SMILES: COc1cc(-c2nnc(N)o2)cc(I)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C16H13BrIN3O3/c1-22-13-7-10(15-20-21-16(19)24-15)6-12(18)14(13)23-8-9-3-2-4-11(17)5-9/h2-7H,8H2,1H3,(H2,19,21)
• InChIKey: NVGGHQZIHFVQMU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.11
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine (CID 91683272) is 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine?

The canonical SMILES for 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine is COc1cc(-c2nnc(N)o2)cc(I)c1OCc1cccc(Br)c1.

What is the InChIKey of 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine?

The InChIKey is NVGGHQZIHFVQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrIN3O3/c1-22-13-7-10(15-20-21-16(19)24-15)6-12(18)14(13)23-8-9-3-2-4-11(17)5-9/h2-7H,8H2,1H3,(H2,19,21).

What are the key properties of 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine?

5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 502.11 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91683272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).