(1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol

C11H19BrO2 — CID 139039682

IUPAC(1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol
SMILESC[C@]12CC[C@H](C[C@@]1(C)O)[C@@]2(O)CCBr
InChIInChI=1S/C11H19BrO2/c1-9-4-3-8(7-10(9,2)13)11(9,14)5-6-12/h8,13-14H,3-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyRUBZPXYTXSKKDY-YTWAJWBKSA-N
MW263.17 g/mol
LogP2.07
Rot. Bonds2

About (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol

(1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol (PubChem CID 139039682) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol.

Molecular Properties

Compound Name(1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol
PubChem CID139039682
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name(1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol
SMILESC[C@]12CC[C@H](C[C@@]1(C)O)[C@@]2(O)CCBr
InChIInChI=1S/C11H19BrO2/c1-9-4-3-8(7-10(9,2)13)11(9,14)5-6-12/h8,13-14H,3-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyRUBZPXYTXSKKDY-YTWAJWBKSA-N
XLogP2.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol with MolForge

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Related Compounds

(1R,2R,4R,7S)-1,7-bis(bromomethyl)-2,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 99960802
(1R,2S,4R,7R)-1,7-bis(bromomethyl)-2,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 125033645
bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
CID 66848286
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
(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol
CID 174767686
(1R,2S,4S)-1-[2-(dibutylamino)ethyl]-2,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 102243064
[2-(hydroxymethyl)-3,4-dimethyl-2-bicyclo[2.2.1]heptanyl]methanol
CID 139754074
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
CID 74022055
(6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-3-yl)methanol
CID 6621013
7'-(bromomethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
CID 2778023
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 25136841

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol?
The IUPAC name of (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol (CID 139039682) is (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol.
What is the SMILES notation for (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol?
The canonical SMILES for (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol is C[C@]12CC[C@H](C[C@@]1(C)O)[C@@]2(O)CCBr.
What is the InChIKey of (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol?
The InChIKey is RUBZPXYTXSKKDY-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-9-4-3-8(7-10(9,2)13)11(9,14)5-6-12/h8,13-14H,3-7H2,1-2H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol?
(1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol has a molecular weight of 263.17 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7S)-7-(2-bromoethyl)-1,2-dimethylbicyclo[2.2.1]heptane-2,7-diol is sourced from PubChem (CID 139039682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).