(1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C15H20BrNO — CID 100993913

IUPAC(1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(c1cccc(Br)n1)C2
InChIInChI=1S/C15H20BrNO/c1-13(2)10-7-8-14(13,3)15(18,9-10)11-5-4-6-12(16)17-11/h4-6,10,18H,7-9H2,1-3H3/t10-,14-,15+/m1/s1
InChIKeyLMJFQRWFXXGKBA-KMUNFCNLSA-N
MW310.24 g/mol
LogP3.88
Rot. Bonds1

About (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 100993913) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID100993913
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name(1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(c1cccc(Br)n1)C2
InChIInChI=1S/C15H20BrNO/c1-13(2)10-7-8-14(13,3)15(18,9-10)11-5-4-6-12(16)17-11/h4-6,10,18H,7-9H2,1-3H3/t10-,14-,15+/m1/s1
InChIKeyLMJFQRWFXXGKBA-KMUNFCNLSA-N
XLogP3.88
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

1,7,7-Trimethyl-2-(2-pyridyl)bicyclo(2.2.1)heptan-2-ol
CID 15553738
2-(6-Bromo-pyridin-2-yl)-1-phenyl-propan-2-ol
CID 11673721
(1S,2S,5R)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 100993923
1,3,3-Trimethyl-2-(6-phenyl-2-pyridinyl)bicyclo[2.2.1]heptan-2-ol
CID 135009825
(1R,2R,4S)-1,3,3-Trimethyl-2-(2-pyridyl)bicyclo[2.2.1]heptane-2-ol
CID 11734622
(1R,2R,4S)-2-(6-bromo-2-pyridinyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 23659151
(1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol
CID 50940588
1,3,3-Trimethyl-2-pyridin-2-ylbicyclo[2.2.1]heptan-2-ol
CID 73079214
2-(6-Bromo-2-pyridinyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 74081959
7,7-Dimethyl-2-[(6-methyl-2-pyridinyl)methyl]bicyclo[2.2.1]heptan-2-ol
CID 134890149
1-(6-Bromo-2-pyridinyl)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 135009224
5-Methyl-1-(6-methyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 135009225

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 100993913) is (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(c1cccc(Br)n1)C2.
What is the InChIKey of (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is LMJFQRWFXXGKBA-KMUNFCNLSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-13(2)10-7-8-14(13,3)15(18,9-10)11-5-4-6-12(16)17-11/h4-6,10,18H,7-9H2,1-3H3/t10-,14-,15+/m1/s1.
What are the key properties of (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 310.24 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 100993913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).