1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol

C13H18BrNO2 — CID 106873956

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol
SMILESCOC1CCCC(O)(Cc2cncc(Br)c2)C1
InChIInChI=1S/C13H18BrNO2/c1-17-12-3-2-4-13(16,7-12)6-10-5-11(14)9-15-8-10/h5,8-9,12,16H,2-4,6-7H2,1H3
InChIKeyGWAMIAWNUZQSBS-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.71
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol

1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol (PubChem CID 106873956) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol
PubChem CID106873956
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol
SMILESCOC1CCCC(O)(Cc2cncc(Br)c2)C1
InChIInChI=1S/C13H18BrNO2/c1-17-12-3-2-4-13(16,7-12)6-10-5-11(14)9-15-8-10/h5,8-9,12,16H,2-4,6-7H2,1H3
InChIKeyGWAMIAWNUZQSBS-UHFFFAOYSA-N
XLogP2.71
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol (CID 106873956) is 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol is COC1CCCC(O)(Cc2cncc(Br)c2)C1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol?
The InChIKey is GWAMIAWNUZQSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-17-12-3-2-4-13(16,7-12)6-10-5-11(14)9-15-8-10/h5,8-9,12,16H,2-4,6-7H2,1H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol?
1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol has a molecular weight of 300.20 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol is sourced from PubChem (CID 106873956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).