3,5-dimethyl-1,3-azaborole

C₅H₈BN — CID 174146299

About 3,5-dimethyl-1,3-azaborole

3,5-dimethyl-1,3-azaborole (PubChem CID 174146299) has the molecular formula C₅H₈BN and a molecular weight of 92.94 g/mol. Its IUPAC name is 3,5-dimethyl-1,3-azaborole.

Molecular Properties

• Compound Name: 3,5-dimethyl-1,3-azaborole
• PubChem CID: 174146299
• Molecular Formula: C₅H₈BN
• Molecular Weight: 92.94 g/mol
• Exact Mass: 93.07
• IUPAC Name: 3,5-dimethyl-1,3-azaborole
• SMILES: CB1C=NC(C)=C1
• InChI: InChI=1S/C5H8BN/c1-5-3-6(2)4-7-5/h3-4H,1-2H3
• InChIKey: YCTSNGHFJJLQDV-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	92.94
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,3-azaborole?

The IUPAC name of 3,5-dimethyl-1,3-azaborole (CID 174146299) is 3,5-dimethyl-1,3-azaborole.

What is the SMILES notation for 3,5-dimethyl-1,3-azaborole?

The canonical SMILES for 3,5-dimethyl-1,3-azaborole is CB1C=NC(C)=C1.

What is the InChIKey of 3,5-dimethyl-1,3-azaborole?

The InChIKey is YCTSNGHFJJLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN/c1-5-3-6(2)4-7-5/h3-4H,1-2H3.

What are the key properties of 3,5-dimethyl-1,3-azaborole?

3,5-dimethyl-1,3-azaborole has a molecular weight of 92.94 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-1,3-azaborole is sourced from PubChem (CID 174146299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174146299 — identifiers, structure, computed properties (public domain)

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