4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile

C₂₇H₂₁N₃O₂ — CID 153356351

About 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile

4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile (PubChem CID 153356351) has the molecular formula C₂₇H₂₁N₃O₂ and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile
• PubChem CID: 153356351
• Molecular Formula: C₂₇H₂₁N₃O₂
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.16
• IUPAC Name: 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile
• SMILES: CCN(CC)c1ccc2nc3c4ccc(-c5ccc(C#N)cc5)cc4c(=O)cc-3oc2c1
• InChI: InChI=1S/C27H21N3O2/c1-3-30(4-2)20-10-12-23-25(14-20)32-26-15-24(31)22-13-19(9-11-21(22)27(26)29-23)18-7-5-17(16-28)6-8-18/h5-15H,3-4H2,1-2H3
• InChIKey: LLMWGHQFOKFNJX-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 70.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile?

The IUPAC name of 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile (CID 153356351) is 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile.

What is the SMILES notation for 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile?

The canonical SMILES for 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile is CCN(CC)c1ccc2nc3c4ccc(-c5ccc(C#N)cc5)cc4c(=O)cc-3oc2c1.

What is the InChIKey of 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile?

The InChIKey is LLMWGHQFOKFNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c1-3-30(4-2)20-10-12-23-25(14-20)32-26-15-24(31)22-13-19(9-11-21(22)27(26)29-23)18-7-5-17(16-28)6-8-18/h5-15H,3-4H2,1-2H3.

What are the key properties of 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile?

4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile has a molecular weight of 419.48 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile is sourced from PubChem (CID 153356351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153356351 — identifiers, structure, computed properties (public domain)

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