(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C11H16Br2O — CID 12014132

IUPAC(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@H](Br)CBr)C(=O)C2
InChIInChI=1S/C11H16Br2O/c1-10(2)7-3-4-11(10,8(13)6-12)9(14)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m1/s1
InChIKeyIGTPOEJBBYKKSC-SOCHQFKDSA-N
MW324.06 g/mol
LogP3.54
Rot. Bonds2

About (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 12014132) has the molecular formula C11H16Br2O and a molecular weight of 324.06 g/mol. Its IUPAC name is (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID12014132
Molecular FormulaC11H16Br2O
Molecular Weight324.06 g/mol
Exact Mass321.96
IUPAC Name(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@H](Br)CBr)C(=O)C2
InChIInChI=1S/C11H16Br2O/c1-10(2)7-3-4-11(10,8(13)6-12)9(14)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m1/s1
InChIKeyIGTPOEJBBYKKSC-SOCHQFKDSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 53.54
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

(1R,4S)-7,7-dimethyl-1-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 129386391
bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 91306431
(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 15479319
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 57367048
(1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90677105
[(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 88504000
bromo-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;4,5-dihydro-1,3-oxazole
CID 88688091
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
CID 122226260
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 12014132) is (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1([C@H](Br)CBr)C(=O)C2.
What is the InChIKey of (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is IGTPOEJBBYKKSC-SOCHQFKDSA-N. The full InChI is InChI=1S/C11H16Br2O/c1-10(2)7-3-4-11(10,8(13)6-12)9(14)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m1/s1.
What are the key properties of (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 324.06 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 12014132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).