(3R)-3-bromo-1-azabicyclo[2.2.2]octane

C7H12BrN — CID 51885065

IUPAC(3R)-3-bromo-1-azabicyclo[2.2.2]octane
SMILESBr[C@H]1CN2CCC1CC2
InChIInChI=1S/C7H12BrN/c8-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2/t7-/m0/s1
InChIKeyOYBNAPYLIZUTFS-ZETCQYMHSA-N
MW190.08 g/mol
LogP1.48
Rot. Bonds

About (3R)-3-bromo-1-azabicyclo[2.2.2]octane

(3R)-3-bromo-1-azabicyclo[2.2.2]octane (PubChem CID 51885065) has the molecular formula C7H12BrN and a molecular weight of 190.08 g/mol. Its IUPAC name is (3R)-3-bromo-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-bromo-1-azabicyclo[2.2.2]octane
PubChem CID51885065
Molecular FormulaC7H12BrN
Molecular Weight190.08 g/mol
Exact Mass189.02
IUPAC Name(3R)-3-bromo-1-azabicyclo[2.2.2]octane
SMILESBr[C@H]1CN2CCC1CC2
InChIInChI=1S/C7H12BrN/c8-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2/t7-/m0/s1
InChIKeyOYBNAPYLIZUTFS-ZETCQYMHSA-N
XLogP1.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.08
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
CID 158724020
1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 141361926
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
3-ethynyl-1-azabicyclo[2.2.2]octane
CID 20568211
(3R)-3-nitroso-1-azabicyclo[2.2.2]octane
CID 122592122
3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane
CID 71334492
N-cyclopropyl-1-azabicyclo[2.2.2]octan-3-amine
CID 43121520
10-azatricyclo[8.2.1.03,7]tridecane
CID 54001237
1-azabicyclo[3.2.1]octan-4-ylhydrazine
CID 105365386
3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
CID 19798332
1-(1-azabicyclo[2.2.2]octan-3-yl)azetidin-3-amine
CID 65244845
N-cyclopropyl-1-azabicyclo[3.2.1]octan-4-amine
CID 105363554

Frequently Asked Questions

What is the IUPAC name of (3R)-3-bromo-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-bromo-1-azabicyclo[2.2.2]octane (CID 51885065) is (3R)-3-bromo-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-bromo-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-bromo-1-azabicyclo[2.2.2]octane is Br[C@H]1CN2CCC1CC2.
What is the InChIKey of (3R)-3-bromo-1-azabicyclo[2.2.2]octane?
The InChIKey is OYBNAPYLIZUTFS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12BrN/c8-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2/t7-/m0/s1.
What are the key properties of (3R)-3-bromo-1-azabicyclo[2.2.2]octane?
(3R)-3-bromo-1-azabicyclo[2.2.2]octane has a molecular weight of 190.08 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-bromo-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 51885065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).