6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C10H15BrO — CID 4737082

IUPAC6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CC(=O)C1(C)C(Br)C2
InChIInChI=1S/C10H15BrO/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7H,4-5H2,1-3H3
InChIKeyHZHUVUVILWOHBY-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.78
Rot. Bonds

About 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 4737082) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID4737082
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CC(=O)C1(C)C(Br)C2
InChIInChI=1S/C10H15BrO/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7H,4-5H2,1-3H3
InChIKeyHZHUVUVILWOHBY-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.78
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

(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23310004
6-amino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 170691455
[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate
CID 101126195
(1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl) propanoate
CID 170691195
2,2,3-trimethyltricyclo[3.2.1.03,6]octan-4-one
CID 130037552
(1S,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468510
(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813770
(1R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468509
5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 130020507
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 4737082) is 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CC(=O)C1(C)C(Br)C2.
What is the InChIKey of 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is HZHUVUVILWOHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7H,4-5H2,1-3H3.
What are the key properties of 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 231.13 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 4737082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).