(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C11H16Br2O — CID 23309185

IUPAC(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@]2(Br)CBr
InChIInChI=1S/C11H16Br2O/c1-9(2)7-4-5-10(9,3)8(14)11(7,13)6-12/h7H,4-6H2,1-3H3/t7-,10+,11+/m1/s1
InChIKeyWQNULSXJEQQGSF-GGVZMXCHSA-N
MW324.06 g/mol
LogP3.54
Rot. Bonds1

About (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 23309185) has the molecular formula C11H16Br2O and a molecular weight of 324.06 g/mol. Its IUPAC name is (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID23309185
Molecular FormulaC11H16Br2O
Molecular Weight324.06 g/mol
Exact Mass321.96
IUPAC Name(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@]2(Br)CBr
InChIInChI=1S/C11H16Br2O/c1-9(2)7-4-5-10(9,3)8(14)11(7,13)6-12/h7H,4-6H2,1-3H3/t7-,10+,11+/m1/s1
InChIKeyWQNULSXJEQQGSF-GGVZMXCHSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
CID 124893986
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 7054424
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996
1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 99649047
(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 50936536
(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813688
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98043197
1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane
CID 12859502
1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5198403

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 23309185) is (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@]2(Br)CBr.
What is the InChIKey of (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WQNULSXJEQQGSF-GGVZMXCHSA-N. The full InChI is InChI=1S/C11H16Br2O/c1-9(2)7-4-5-10(9,3)8(14)11(7,13)6-12/h7H,4-6H2,1-3H3/t7-,10+,11+/m1/s1.
What are the key properties of (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 324.06 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 23309185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).