2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline

C₁₄H₁₆ClN₃O₃ — CID 116741984

About 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline

2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116741984) has the molecular formula C₁₄H₁₆ClN₃O₃ and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

• Compound Name: 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
• PubChem CID: 116741984
• Molecular Formula: C₁₄H₁₆ClN₃O₃
• Molecular Weight: 309.75 g/mol
• Exact Mass: 309.09
• IUPAC Name: 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
• SMILES: COC1(c2noc(-c3ccc(Cl)c(N)c3)n2)CCOCC1
• InChI: InChI=1S/C14H16ClN3O3/c1-19-14(4-6-20-7-5-14)13-17-12(21-18-13)9-2-3-10(15)11(16)8-9/h2-3,8H,4-7,16H2,1H3
• InChIKey: DEXCOEHTIQFQRE-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.75
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?

The IUPAC name of 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 116741984) is 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

What is the SMILES notation for 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?

The canonical SMILES for 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is COC1(c2noc(-c3ccc(Cl)c(N)c3)n2)CCOCC1.

What is the InChIKey of 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?

The InChIKey is DEXCOEHTIQFQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-19-14(4-6-20-7-5-14)13-17-12(21-18-13)9-2-3-10(15)11(16)8-9/h2-3,8H,4-7,16H2,1H3.

What are the key properties of 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?

2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 309.75 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116741984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116741984 — identifiers, structure, computed properties (public domain)

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