CID 88886091

C₁₃H₁₂BN₃O₄ — CID 88886091

About CID 88886091

CID 88886091 (PubChem CID 88886091) has the molecular formula C₁₃H₁₂BN₃O₄ and a molecular weight of 285.07 g/mol.

Molecular Properties

• Compound Name: CID 88886091
• PubChem CID: 88886091
• Molecular Formula: C₁₃H₁₂BN₃O₄
• Molecular Weight: 285.07 g/mol
• Exact Mass: 285.09
• IUPAC Name: —
• SMILES: [B]c1ccc([N+](=O)[O-])c(Nc2cc(OC)cc(OC)c2)n1
• InChI: InChI=1S/C13H12BN3O4/c1-20-9-5-8(6-10(7-9)21-2)15-13-11(17(18)19)3-4-12(14)16-13/h3-7H,1-2H3,(H,15,16)
• InChIKey: YPQLDSCMPMWULT-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 86.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.07
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 88886091?

The IUPAC name of CID 88886091 (CID 88886091) is not available.

What is the SMILES notation for CID 88886091?

The canonical SMILES for CID 88886091 is [B]c1ccc([N+](=O)[O-])c(Nc2cc(OC)cc(OC)c2)n1.

What is the InChIKey of CID 88886091?

The InChIKey is YPQLDSCMPMWULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BN3O4/c1-20-9-5-8(6-10(7-9)21-2)15-13-11(17(18)19)3-4-12(14)16-13/h3-7H,1-2H3,(H,15,16).

What are the key properties of CID 88886091?

CID 88886091 has a molecular weight of 285.07 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88886091 is sourced from PubChem (CID 88886091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88886091 — identifiers, structure, computed properties (public domain)

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