1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone

C8H12BrNO — CID 63679158

IUPAC1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone
SMILESO=C(CBr)N1CC2CCC1C2
InChIInChI=1S/C8H12BrNO/c9-4-8(11)10-5-6-1-2-7(10)3-6/h6-7H,1-5H2
InChIKeyBZJHMXOJRVGAMT-UHFFFAOYSA-N
MW218.09 g/mol
LogP1.39
Rot. Bonds1

About 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone

1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone (PubChem CID 63679158) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone
PubChem CID63679158
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone
SMILESO=C(CBr)N1CC2CCC1C2
InChIInChI=1S/C8H12BrNO/c9-4-8(11)10-5-6-1-2-7(10)3-6/h6-7H,1-5H2
InChIKeyBZJHMXOJRVGAMT-UHFFFAOYSA-N
XLogP1.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone (CID 63679158) is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone is O=C(CBr)N1CC2CCC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone?
The InChIKey is BZJHMXOJRVGAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO/c9-4-8(11)10-5-6-1-2-7(10)3-6/h6-7H,1-5H2.
What are the key properties of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone?
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone has a molecular weight of 218.09 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone is sourced from PubChem (CID 63679158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).