8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

C17H18N4O6 — CID 2532499

About 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2532499) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 2532499
• Molecular Formula: C17H18N4O6
• Molecular Weight: 374.35 g/mol
• Exact Mass: 374.12
• IUPAC Name: 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: CC1CCC2(CC1)NC(=O)N(N=Cc1cc3c(cc1[N+](=O)[O-])OCO3)C2=O
• InChI: InChI=1S/C17H18N4O6/c1-10-2-4-17(5-3-10)15(22)20(16(23)19-17)18-8-11-6-13-14(27-9-26-13)7-12(11)21(24)25/h6-8,10H,2-5,9H2,1H3,(H,19,23)
• InChIKey: WBPJPIMDUPDTDJ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 123.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.35
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2532499) is 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(N=Cc1cc3c(cc1[N+](=O)[O-])OCO3)C2=O.

What is the InChIKey of 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is WBPJPIMDUPDTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-10-2-4-17(5-3-10)15(22)20(16(23)19-17)18-8-11-6-13-14(27-9-26-13)7-12(11)21(24)25/h6-8,10H,2-5,9H2,1H3,(H,19,23).

What are the key properties of 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?

8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 374.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2532499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).