2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione

C28H37N3O6 — CID 139255366

About 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione

2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 139255366) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
• PubChem CID: 139255366
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O
• InChI: InChI=1S/C28H37N3O6/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)19-29-27(32)21-15-17-23(30(34)35)26-24(31(36)37)18-16-22(25(21)26)28(29)33/h15-18,20H,3-14,19H2,1-2H3
• InChIKey: YBSHGANABJGAEI-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 123.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione (CID 139255366) is 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione is CCCCCCCCC(CCCCCC)CN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O.

What is the InChIKey of 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?

The InChIKey is YBSHGANABJGAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)19-29-27(32)21-15-17-23(30(34)35)26-24(31(36)37)18-16-22(25(21)26)28(29)33/h15-18,20H,3-14,19H2,1-2H3.

What are the key properties of 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?

2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 511.62 g/mol, XLogP of 7.59, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 139255366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).