Carboquone

C₁₅H₁₉N₃O₅ — CID 2569

About Carboquone

Carboquone (PubChem CID 2569) has the molecular formula C₁₅H₁₉N₃O₅ and a molecular weight of 321.33 g/mol. Its IUPAC name is [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate.

Molecular Properties

• Compound Name: Carboquone
• PubChem CID: 2569
• Molecular Formula: C₁₅H₁₉N₃O₅
• Molecular Weight: 321.33 g/mol
• Exact Mass: 321.13
• IUPAC Name: [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
• SMILES: COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O
• InChI: InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)
• InChIKey: SHHKQEUPHAENFK-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.33
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carboquone?

The IUPAC name of Carboquone (CID 2569) is [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate.

What is the SMILES notation for Carboquone?

The canonical SMILES for Carboquone is COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O.

What is the InChIKey of Carboquone?

The InChIKey is SHHKQEUPHAENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21).

What are the key properties of Carboquone?

Carboquone has a molecular weight of 321.33 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Carboquone is sourced from PubChem (CID 2569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2569 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 503 — approved-drug record (CC BY-SA 4.0)

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