1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C19H24N4O5 — CID 4891049

About 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4891049) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
• PubChem CID: 4891049
• Molecular Formula: C19H24N4O5
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.17
• IUPAC Name: 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
• SMILES: CCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1CCC
• InChI: InChI=1S/C19H24N4O5/c1-3-5-9-22-14-8-7-13(23(27)28)10-12(14)11-19(15(22)6-4-2)16(24)20-18(26)21-17(19)25/h7-8,10,15H,3-6,9,11H2,1-2H3,(H2,20,21,24,25,26)
• InChIKey: FBCPXFAYDQTWBX-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The IUPAC name of 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4891049) is 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

What is the SMILES notation for 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The canonical SMILES for 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1CCC.

What is the InChIKey of 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

The InChIKey is FBCPXFAYDQTWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-3-5-9-22-14-8-7-13(23(27)28)10-12(14)11-19(15(22)6-4-2)16(24)20-18(26)21-17(19)25/h7-8,10,15H,3-6,9,11H2,1-2H3,(H2,20,21,24,25,26).

What are the key properties of 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?

1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 388.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4891049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).