[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

C20H28Br3NO2 — CID 4861380

About [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861380) has the molecular formula C20H28Br3NO2 and a molecular weight of 554.16 g/mol. Its IUPAC name is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

• Compound Name: [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
• PubChem CID: 4861380
• Molecular Formula: C20H28Br3NO2
• Molecular Weight: 554.16 g/mol
• Exact Mass: 550.97
• IUPAC Name: [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
• SMILES: CC12CCC(CC1=NOC(=O)C13CCC(C(Br)Br)(C1Br)C3(C)C)C2(C)C
• InChI: InChI=1S/C20H28Br3NO2/c1-16(2)11-6-7-18(16,5)12(10-11)24-26-15(25)20-9-8-19(13(20)21,14(22)23)17(20,3)4/h11,13-14H,6-10H2,1-5H3
• InChIKey: CWODUSGLWSUECA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.16
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?

The IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861380) is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.

What is the SMILES notation for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?

The canonical SMILES for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is CC12CCC(CC1=NOC(=O)C13CCC(C(Br)Br)(C1Br)C3(C)C)C2(C)C.

What is the InChIKey of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?

The InChIKey is CWODUSGLWSUECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Br3NO2/c1-16(2)11-6-7-18(16,5)12(10-11)24-26-15(25)20-9-8-19(13(20)21,14(22)23)17(20,3)4/h11,13-14H,6-10H2,1-5H3.

What are the key properties of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?

[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 554.16 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).