bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol

C11H22BBrO4 — CID 66848286

IUPACbromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
SMILESCC1(O)CCC2CC1(O)C2(C)C.OB(O)CBr
InChIInChI=1S/C10H18O2.CH4BBrO2/c1-8(2)7-4-5-9(3,11)10(8,12)6-7;3-1-2(4)5/h7,11-12H,4-6H2,1-3H3;4-5H,1H2
InChIKeyVBNCMQQUVGCZQB-UHFFFAOYSA-N
MW309.01 g/mol
LogP0.70
Rot. Bonds1

About bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol

bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol (PubChem CID 66848286) has the molecular formula C11H22BBrO4 and a molecular weight of 309.01 g/mol. Its IUPAC name is bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol.

Molecular Properties

Compound Namebromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
PubChem CID66848286
Molecular FormulaC11H22BBrO4
Molecular Weight309.01 g/mol
Exact Mass308.08
IUPAC Namebromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
SMILESCC1(O)CCC2CC1(O)C2(C)C.OB(O)CBr
InChIInChI=1S/C10H18O2.CH4BBrO2/c1-8(2)7-4-5-9(3,11)10(8,12)6-7;3-1-2(4)5/h7,11-12H,4-6H2,1-3H3;4-5H,1H2
InChIKeyVBNCMQQUVGCZQB-UHFFFAOYSA-N
XLogP0.70
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.01
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
CID 131720874
(1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
CID 141342684
(1R,3R,6S,7R,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,7-diol
CID 15484337
(1R,2S,4R,7R)-1,7-bis(bromomethyl)-2,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 125033645
(1R,2R,4R,7S)-1,7-bis(bromomethyl)-2,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 99960802
2-(1-adamantyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 141298497
(1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol
CID 139039682
2-(hydroxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10130254
1,7,7-trimethyl-2-tribromosilylbicyclo[2.2.1]heptan-2-ol
CID 141126262
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
CID 74022055
(1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 102243064
(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 101234251

Frequently Asked Questions

What is the IUPAC name of bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol?
The IUPAC name of bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol (CID 66848286) is bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol.
What is the SMILES notation for bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol?
The canonical SMILES for bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol is CC1(O)CCC2CC1(O)C2(C)C.OB(O)CBr.
What is the InChIKey of bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol?
The InChIKey is VBNCMQQUVGCZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.CH4BBrO2/c1-8(2)7-4-5-9(3,11)10(8,12)6-7;3-1-2(4)5/h7,11-12H,4-6H2,1-3H3;4-5H,1H2.
What are the key properties of bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol?
bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol has a molecular weight of 309.01 g/mol, XLogP of 0.70, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol is sourced from PubChem (CID 66848286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).