3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one

C9H13BrO2 — CID 164667910

IUPAC3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCOCC1(Br)C(=O)C2CCC1C2
InChIInChI=1S/C9H13BrO2/c1-12-5-9(10)7-3-2-6(4-7)8(9)11/h6-7H,2-5H2,1H3
InChIKeyVGVONSHZFVBMQP-UHFFFAOYSA-N
MW233.10 g/mol
LogP1.77
Rot. Bonds2

About 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one

3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 164667910) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID164667910
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCOCC1(Br)C(=O)C2CCC1C2
InChIInChI=1S/C9H13BrO2/c1-12-5-9(10)7-3-2-6(4-7)8(9)11/h6-7H,2-5H2,1H3
InChIKeyVGVONSHZFVBMQP-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
(1S,4R)-spiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-one
CID 130826859
(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one
CID 11781090
3,3-dihydroxybicyclo[2.2.1]heptan-2-one
CID 130030712
3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 164833317
(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 15599975
(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 164833479
(2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one
CID 175887203
1-bromo-1-(methoxymethyl)cyclohexane
CID 12542396
(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
CID 98516588
5-cyclopropyl-4-imino-5-(methoxymethyl)-1-prop-2-ynylimidazolidin-2-one
CID 138391167
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one (CID 164667910) is 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one is COCC1(Br)C(=O)C2CCC1C2.
What is the InChIKey of 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is VGVONSHZFVBMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-12-5-9(10)7-3-2-6(4-7)8(9)11/h6-7H,2-5H2,1H3.
What are the key properties of 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one?
3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 233.10 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 164667910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).