2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid

C14H18BrNO3 — CID 70983203

IUPAC2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CC(O)c1ccc(Br)cn1
InChIInChI=1S/C14H18BrNO3/c15-10-5-6-12(16-8-10)13(17)7-9-3-1-2-4-11(9)14(18)19/h5-6,8-9,11,13,17H,1-4,7H2,(H,18,19)
InChIKeyWPLLYFDCHQQFLS-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.16
Rot. Bonds4

About 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid

2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 70983203) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID70983203
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CC(O)c1ccc(Br)cn1
InChIInChI=1S/C14H18BrNO3/c15-10-5-6-12(16-8-10)13(17)7-9-3-1-2-4-11(9)14(18)19/h5-6,8-9,11,13,17H,1-4,7H2,(H,18,19)
InChIKeyWPLLYFDCHQQFLS-UHFFFAOYSA-N
XLogP3.16
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 70983203) is 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1CC(O)c1ccc(Br)cn1.
What is the InChIKey of 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is WPLLYFDCHQQFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-10-5-6-12(16-8-10)13(17)7-9-3-1-2-4-11(9)14(18)19/h5-6,8-9,11,13,17H,1-4,7H2,(H,18,19).
What are the key properties of 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid?
2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-pyridinyl)-2-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70983203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).