(1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol

C15H22BrNO — CID 100993924

IUPAC(1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@H]1CC[C@H](C)C[C@]1(O)c1cccc(Br)n1
InChIInChI=1S/C15H22BrNO/c1-10(2)12-8-7-11(3)9-15(12,18)13-5-4-6-14(16)17-13/h4-6,10-12,18H,7-9H2,1-3H3/t11-,12+,15+/m0/s1
InChIKeyZJDWNDGIZYBAOF-YWPYICTPSA-N
MW312.25 g/mol
LogP4.12
Rot. Bonds2

About (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol

(1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol (PubChem CID 100993924) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
PubChem CID100993924
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@H]1CC[C@H](C)C[C@]1(O)c1cccc(Br)n1
InChIInChI=1S/C15H22BrNO/c1-10(2)12-8-7-11(3)9-15(12,18)13-5-4-6-14(16)17-13/h4-6,10-12,18H,7-9H2,1-3H3/t11-,12+,15+/m0/s1
InChIKeyZJDWNDGIZYBAOF-YWPYICTPSA-N
XLogP4.12
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 101183743
5-methyl-1-(1,10-phenanthrolin-2-yl)-2-propan-2-ylcyclohexan-1-ol
CID 12994065
5-methyl-1-(2-methylpyrazol-3-yl)-2-propan-2-ylcyclohexan-1-ol
CID 63960927
CID 11151972
CID 11151972
1-(2-cyclobutylphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 114601039
1-(2,5-difluorophenyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 63409046
(1S,2S,5R)-1-[hydroxy(diphenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10925802
9-(6-bromo-2-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-ol
CID 158407494
1-(4-chloro-1-propylpyrazol-5-yl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 114633090
1-(2,5-dimethoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 63409211
(3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene
CID 139090452
5-methyl-1-(2-phenylcyclopropyl)-2-propan-2-ylcyclohexan-1-ol
CID 116516687

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The IUPAC name of (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol (CID 100993924) is (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol is CC(C)[C@H]1CC[C@H](C)C[C@]1(O)c1cccc(Br)n1.
What is the InChIKey of (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The InChIKey is ZJDWNDGIZYBAOF-YWPYICTPSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10(2)12-8-7-11(3)9-15(12,18)13-5-4-6-14(16)17-13/h4-6,10-12,18H,7-9H2,1-3H3/t11-,12+,15+/m0/s1.
What are the key properties of (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol?
(1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol has a molecular weight of 312.25 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-1-(6-bromo-2-pyridinyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 100993924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).