CID 177227321

C₁₂H₁₄BNO₂ — CID 177227321

About CID 177227321

CID 177227321 (PubChem CID 177227321) has the molecular formula C₁₂H₁₄BNO₂ and a molecular weight of 215.06 g/mol.

Molecular Properties

• Compound Name: CID 177227321
• PubChem CID: 177227321
• Molecular Formula: C₁₂H₁₄BNO₂
• Molecular Weight: 215.06 g/mol
• Exact Mass: 215.11
• IUPAC Name: —
• SMILES: [B]c1ccc(OC2CC(C(=O)NC)C2)cc1
• InChI: InChI=1S/C12H14BNO2/c1-14-12(15)8-6-11(7-8)16-10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,14,15)
• InChIKey: VAEJULRDDAFKIS-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	215.06
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 177227321?

The IUPAC name of CID 177227321 (CID 177227321) is not available.

What is the SMILES notation for CID 177227321?

The canonical SMILES for CID 177227321 is [B]c1ccc(OC2CC(C(=O)NC)C2)cc1.

What is the InChIKey of CID 177227321?

The InChIKey is VAEJULRDDAFKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO2/c1-14-12(15)8-6-11(7-8)16-10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,14,15).

What are the key properties of CID 177227321?

CID 177227321 has a molecular weight of 215.06 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177227321 is sourced from PubChem (CID 177227321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177227321 — identifiers, structure, computed properties (public domain)

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