2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one

C24H17N3O3 — CID 139234703

About 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one

2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one (PubChem CID 139234703) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
• PubChem CID: 139234703
• Molecular Formula: C24H17N3O3
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.13
• IUPAC Name: 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
• SMILES: O=C1NC(c2cccc([N+](=O)[O-])c2)Nc2c1c1cccccc-1c2-c1ccccc1
• InChI: InChI=1S/C24H17N3O3/c28-24-21-19-13-6-2-5-12-18(19)20(15-8-3-1-4-9-15)22(21)25-23(26-24)16-10-7-11-17(14-16)27(29)30/h1-14,23,25H,(H,26,28)
• InChIKey: DXMGBOXIBWYWDY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?

The IUPAC name of 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one (CID 139234703) is 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one.

What is the SMILES notation for 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?

The canonical SMILES for 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one is O=C1NC(c2cccc([N+](=O)[O-])c2)Nc2c1c1cccccc-1c2-c1ccccc1.

What is the InChIKey of 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?

The InChIKey is DXMGBOXIBWYWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c28-24-21-19-13-6-2-5-12-18(19)20(15-8-3-1-4-9-15)22(21)25-23(26-24)16-10-7-11-17(14-16)27(29)30/h1-14,23,25H,(H,26,28).

What are the key properties of 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?

2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one has a molecular weight of 395.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one is sourced from PubChem (CID 139234703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).