2-octyl-2H-acridin-1-one

C₂₁H₂₅NO — CID 141215682

About 2-octyl-2H-acridin-1-one

2-octyl-2H-acridin-1-one (PubChem CID 141215682) has the molecular formula C₂₁H₂₅NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-octyl-2H-acridin-1-one.

Molecular Properties

• Compound Name: 2-octyl-2H-acridin-1-one
• PubChem CID: 141215682
• Molecular Formula: C₂₁H₂₅NO
• Molecular Weight: 307.44 g/mol
• Exact Mass: 307.19
• IUPAC Name: 2-octyl-2H-acridin-1-one
• SMILES: CCCCCCCCC1C=Cc2nc3ccccc3cc2C1=O
• InChI: InChI=1S/C21H25NO/c1-2-3-4-5-6-7-10-16-13-14-20-18(21(16)23)15-17-11-8-9-12-19(17)22-20/h8-9,11-16H,2-7,10H2,1H3
• InChIKey: MVCRXSWLNBLRLR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 29.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	307.44
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2H-acridin-1-one?

The IUPAC name of 2-octyl-2H-acridin-1-one (CID 141215682) is 2-octyl-2H-acridin-1-one.

What is the SMILES notation for 2-octyl-2H-acridin-1-one?

The canonical SMILES for 2-octyl-2H-acridin-1-one is CCCCCCCCC1C=Cc2nc3ccccc3cc2C1=O.

What is the InChIKey of 2-octyl-2H-acridin-1-one?

The InChIKey is MVCRXSWLNBLRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-2-3-4-5-6-7-10-16-13-14-20-18(21(16)23)15-17-11-8-9-12-19(17)22-20/h8-9,11-16H,2-7,10H2,1H3.

What are the key properties of 2-octyl-2H-acridin-1-one?

2-octyl-2H-acridin-1-one has a molecular weight of 307.44 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-octyl-2H-acridin-1-one is sourced from PubChem (CID 141215682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141215682 — identifiers, structure, computed properties (public domain)

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