Heptabarbital

C₁₃H₁₈N₂O₃ — CID 10518

About Heptabarbital

Heptabarbital (PubChem CID 10518) has the molecular formula C₁₃H₁₈N₂O₃ and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: Heptabarbital
• PubChem CID: 10518
• Molecular Formula: C₁₃H₁₈N₂O₃
• Molecular Weight: 250.30 g/mol
• Exact Mass: 250.13
• IUPAC Name: 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
• InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.30
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Heptabarbital?

The IUPAC name of Heptabarbital (CID 10518) is 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for Heptabarbital?

The canonical SMILES for Heptabarbital is CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O.

What is the InChIKey of Heptabarbital?

The InChIKey is PAZQYDJGLKSCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18).

What are the key properties of Heptabarbital?

Heptabarbital has a molecular weight of 250.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Heptabarbital is sourced from PubChem (CID 10518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10518 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1360 — approved-drug record (CC BY-SA 4.0)

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