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

C20H30BrNO2 — CID 4861455

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

[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861455) has the molecular formula C20H30BrNO2 and a molecular weight of 396.37 g/mol. Its IUPAC name is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

• Compound Name: [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
• PubChem CID: 4861455
• Molecular Formula: C20H30BrNO2
• Molecular Weight: 396.37 g/mol
• Exact Mass: 395.15
• IUPAC Name: [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
• SMILES: CC12CCC(CC1=NOC(=O)C13CCC(C)(C1Br)C3(C)C)C2(C)C
• InChI: InChI=1S/C20H30BrNO2/c1-16(2)12-7-8-18(16,5)13(11-12)22-24-15(23)20-10-9-19(6,14(20)21)17(20,3)4/h12,14H,7-11H2,1-6H3
• InChIKey: QCIXLDTYIHCDFM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.37
LogP ≤ 5	5.32
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-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861455) is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[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-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The canonical SMILES for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is CC12CCC(CC1=NOC(=O)C13CCC(C)(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-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The InChIKey is QCIXLDTYIHCDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO2/c1-16(2)12-7-8-18(16,5)13(11-12)22-24-15(23)20-10-9-19(6,14(20)21)17(20,3)4/h12,14H,7-11H2,1-6H3.

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

[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 396.37 g/mol, XLogP of 5.32, 2 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-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).