2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

C49H65BrN6O4 — CID 160744331

About 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 160744331) has the molecular formula C49H65BrN6O4 and a molecular weight of 882.00 g/mol. Its IUPAC name is 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
• PubChem CID: 160744331
• Molecular Formula: C49H65BrN6O4
• Molecular Weight: 882.00 g/mol
• Exact Mass: 880.43
• IUPAC Name: 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
• SMILES: Brc1ccccn1.C.C.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.C(#CC12CNCC1C2)c1ccccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ccccn2)C1
• InChI: InChI=1S/C17H20N2O2.C12H12N2.C12H17NO2.C5H4BrN.3CH4/c1-16(2,3)21-15(20)19-11-13-10-17(13,12-19)8-7-14-6-4-5-9-18-14;1-2-6-14-11(3-1)4-5-12-7-10(12)8-13-9-12;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;6-5-3-1-2-4-7-5;;;/h4-6,9,13H,10-12H2,1-3H3;1-3,6,10,13H,7-9H2;1,9H,6-8H2,2-4H3;1-4H;3*1H4
• InChIKey: RVZPWVUIUOJTJG-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.00
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?

The IUPAC name of 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (CID 160744331) is 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is Brc1ccccn1.C.C.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.C(#CC12CNCC1C2)c1ccccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ccccn2)C1.

What is the InChIKey of 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?

The InChIKey is RVZPWVUIUOJTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C12H12N2.C12H17NO2.C5H4BrN.3CH4/c1-16(2,3)21-15(20)19-11-13-10-17(13,12-19)8-7-14-6-4-5-9-18-14;1-2-6-14-11(3-1)4-5-12-7-10(12)8-13-9-12;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;6-5-3-1-2-4-7-5;;;/h4-6,9,13H,10-12H2,1-3H3;1-3,6,10,13H,7-9H2;1,9H,6-8H2,2-4H3;1-4H;3*1H4.

What are the key properties of 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?

2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 882.00 g/mol, XLogP of 9.36, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;methane;1-(2-pyridin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 160744331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).