(3-acetamido-1,2-benzoxazol-6-yl)boronic acid

C₉H₉BN₂O₄ — CID 59410615

About (3-acetamido-1,2-benzoxazol-6-yl)boronic acid

(3-acetamido-1,2-benzoxazol-6-yl)boronic acid (PubChem CID 59410615) has the molecular formula C₉H₉BN₂O₄ and a molecular weight of 219.99 g/mol. Its IUPAC name is (3-acetamido-1,2-benzoxazol-6-yl)boronic acid.

Molecular Properties

• Compound Name: (3-acetamido-1,2-benzoxazol-6-yl)boronic acid
• PubChem CID: 59410615
• Molecular Formula: C₉H₉BN₂O₄
• Molecular Weight: 219.99 g/mol
• Exact Mass: 220.07
• IUPAC Name: (3-acetamido-1,2-benzoxazol-6-yl)boronic acid
• SMILES: CC(=O)Nc1noc2cc(B(O)O)ccc12
• InChI: InChI=1S/C9H9BN2O4/c1-5(13)11-9-7-3-2-6(10(14)15)4-8(7)16-12-9/h2-4,14-15H,1H3,(H,11,12,13)
• InChIKey: VRZCIVANSINLBC-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	219.99
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-1,2-benzoxazol-6-yl)boronic acid?

The IUPAC name of (3-acetamido-1,2-benzoxazol-6-yl)boronic acid (CID 59410615) is (3-acetamido-1,2-benzoxazol-6-yl)boronic acid.

What is the SMILES notation for (3-acetamido-1,2-benzoxazol-6-yl)boronic acid?

The canonical SMILES for (3-acetamido-1,2-benzoxazol-6-yl)boronic acid is CC(=O)Nc1noc2cc(B(O)O)ccc12.

What is the InChIKey of (3-acetamido-1,2-benzoxazol-6-yl)boronic acid?

The InChIKey is VRZCIVANSINLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2O4/c1-5(13)11-9-7-3-2-6(10(14)15)4-8(7)16-12-9/h2-4,14-15H,1H3,(H,11,12,13).

What are the key properties of (3-acetamido-1,2-benzoxazol-6-yl)boronic acid?

(3-acetamido-1,2-benzoxazol-6-yl)boronic acid has a molecular weight of 219.99 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetamido-1,2-benzoxazol-6-yl)boronic acid is sourced from PubChem (CID 59410615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59410615 — identifiers, structure, computed properties (public domain)

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