3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide

C20H26Br4N4O4 — CID 141095062

About 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide

3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide (PubChem CID 141095062) has the molecular formula C20H26Br4N4O4 and a molecular weight of 706.07 g/mol. Its IUPAC name is 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide
• PubChem CID: 141095062
• Molecular Formula: C20H26Br4N4O4
• Molecular Weight: 706.07 g/mol
• Exact Mass: 701.87
• IUPAC Name: 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide
• SMILES: CC(C1(C(N)=O)C2(C(N)=O)CCC(C2)C1(Br)Br)C1(C(N)=O)C2(C(N)=O)CCC(C2)C1(Br)Br
• InChI: InChI=1S/C20H26Br4N4O4/c1-8(17(13(27)31)15(11(25)29)4-2-9(6-15)19(17,21)22)18(14(28)32)16(12(26)30)5-3-10(7-16)20(18,23)24/h8-10H,2-7H2,1H3,(H2,25,29)(H2,26,30)(H2,27,31)(H2,28,32)
• InChIKey: AQSWVDOBRVBZNG-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 172.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.07
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide?

The IUPAC name of 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide (CID 141095062) is 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide.

What is the SMILES notation for 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide?

The canonical SMILES for 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide is CC(C1(C(N)=O)C2(C(N)=O)CCC(C2)C1(Br)Br)C1(C(N)=O)C2(C(N)=O)CCC(C2)C1(Br)Br.

What is the InChIKey of 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide?

The InChIKey is AQSWVDOBRVBZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Br4N4O4/c1-8(17(13(27)31)15(11(25)29)4-2-9(6-15)19(17,21)22)18(14(28)32)16(12(26)30)5-3-10(7-16)20(18,23)24/h8-10H,2-7H2,1H3,(H2,25,29)(H2,26,30)(H2,27,31)(H2,28,32).

What are the key properties of 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide?

3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide has a molecular weight of 706.07 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dibromo-2-[1-(3,3-dibromo-1,2-dicarbamoyl-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptane-1,2-dicarboxamide is sourced from PubChem (CID 141095062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).