5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C9H13BrO — CID 130020507

IUPAC5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CC(Br)C1CC2=O
InChIInChI=1S/C9H13BrO/c1-9(2)5-4-8(11)6(9)3-7(5)10/h5-7H,3-4H2,1-2H3
InChIKeyXKZNOMNLBHGGSE-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.38
Rot. Bonds

About 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one

5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 130020507) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID130020507
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CC(Br)C1CC2=O
InChIInChI=1S/C9H13BrO/c1-9(2)5-4-8(11)6(9)3-7(5)10/h5-7H,3-4H2,1-2H3
InChIKeyXKZNOMNLBHGGSE-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.38
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,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
CID 58065046
(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23310004
4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 85303553
6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4737082
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
(1R)-7,7-dimethyl-4-methylidenebicyclo[4.1.0]heptan-3-one
CID 22214560
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
CID 130898720

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 130020507) is 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CC(Br)C1CC2=O.
What is the InChIKey of 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is XKZNOMNLBHGGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO/c1-9(2)5-4-8(11)6(9)3-7(5)10/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 217.11 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 130020507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).