bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate

C9H11BrO3 — CID 142114264

IUPACbromo 3-oxobicyclo[3.2.1]octane-8-carboxylate
SMILESO=C1CC2CCC(C1)C2C(=O)OBr
InChIInChI=1S/C9H11BrO3/c10-13-9(12)8-5-1-2-6(8)4-7(11)3-5/h5-6,8H,1-4H2
InChIKeyIQMYCJBEGWEMIF-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.84
Rot. Bonds1

About bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate

bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142114264) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebromo 3-oxobicyclo[3.2.1]octane-8-carboxylate
PubChem CID142114264
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Namebromo 3-oxobicyclo[3.2.1]octane-8-carboxylate
SMILESO=C1CC2CCC(C1)C2C(=O)OBr
InChIInChI=1S/C9H11BrO3/c10-13-9(12)8-5-1-2-6(8)4-7(11)3-5/h5-6,8H,1-4H2
InChIKeyIQMYCJBEGWEMIF-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bicyclo[3.2.0]heptan-3-one
CID 12550422
methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride
CID 66666059
tert-butyl (1R,5S)-3-aminobicyclo[3.2.1]octane-8-carboxylate
CID 155486891
9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one
CID 100927559
(3-oxo-8-bicyclo[3.2.1]octanyl)carbamic acid
CID 156534278
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
tricyclo[5.2.1.02,6]decan-4-one
CID 549023
(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]decan-4-one
CID 102175819
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 121006982
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121

Frequently Asked Questions

What is the IUPAC name of bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate (CID 142114264) is bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate is O=C1CC2CCC(C1)C2C(=O)OBr.
What is the InChIKey of bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IQMYCJBEGWEMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c10-13-9(12)8-5-1-2-6(8)4-7(11)3-5/h5-6,8H,1-4H2.
What are the key properties of bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate?
bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142114264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).