1-bromotricyclo[3.2.1.02,7]octan-3-one

C8H9BrO — CID 131859974

IUPAC1-bromotricyclo[3.2.1.02,7]octan-3-one
SMILESO=C1CC2CC3C1C3(Br)C2
InChIInChI=1S/C8H9BrO/c9-8-3-4-1-5(8)7(8)6(10)2-4/h4-5,7H,1-3H2
InChIKeyNKIHLCARNTYQGA-UHFFFAOYSA-N
MW201.06 g/mol
LogP1.75
Rot. Bonds

About 1-bromotricyclo[3.2.1.02,7]octan-3-one

1-bromotricyclo[3.2.1.02,7]octan-3-one (PubChem CID 131859974) has the molecular formula C8H9BrO and a molecular weight of 201.06 g/mol. Its IUPAC name is 1-bromotricyclo[3.2.1.02,7]octan-3-one.

Molecular Properties

Compound Name1-bromotricyclo[3.2.1.02,7]octan-3-one
PubChem CID131859974
Molecular FormulaC8H9BrO
Molecular Weight201.06 g/mol
Exact Mass199.98
IUPAC Name1-bromotricyclo[3.2.1.02,7]octan-3-one
SMILESO=C1CC2CC3C1C3(Br)C2
InChIInChI=1S/C8H9BrO/c9-8-3-4-1-5(8)7(8)6(10)2-4/h4-5,7H,1-3H2
InChIKeyNKIHLCARNTYQGA-UHFFFAOYSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.06
LogP ≤ 51.75
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

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CID 10630681
(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
CID 131162623
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 85303553
1-(phosphanylamino)tricyclo[4.3.1.13,8]undecan-4-one
CID 71042724
5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 130020507
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752
(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
CID 129430868
2-azabicyclo[2.2.1]heptan-6-one
CID 58165401
2-bromo-1-azabicyclo[2.2.2]octan-2-amine
CID 66702754
(1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione
CID 98083534

Frequently Asked Questions

What is the IUPAC name of 1-bromotricyclo[3.2.1.02,7]octan-3-one?
The IUPAC name of 1-bromotricyclo[3.2.1.02,7]octan-3-one (CID 131859974) is 1-bromotricyclo[3.2.1.02,7]octan-3-one.
What is the SMILES notation for 1-bromotricyclo[3.2.1.02,7]octan-3-one?
The canonical SMILES for 1-bromotricyclo[3.2.1.02,7]octan-3-one is O=C1CC2CC3C1C3(Br)C2.
What is the InChIKey of 1-bromotricyclo[3.2.1.02,7]octan-3-one?
The InChIKey is NKIHLCARNTYQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO/c9-8-3-4-1-5(8)7(8)6(10)2-4/h4-5,7H,1-3H2.
What are the key properties of 1-bromotricyclo[3.2.1.02,7]octan-3-one?
1-bromotricyclo[3.2.1.02,7]octan-3-one has a molecular weight of 201.06 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromotricyclo[3.2.1.02,7]octan-3-one is sourced from PubChem (CID 131859974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).