2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile

C13H16N2O2 — CID 81299499

IUPAC2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CCCC(O)C2)c1
InChIInChI=1S/C13H16N2O2/c1-17-12-5-4-10(8-14)13(7-12)15-6-2-3-11(16)9-15/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyKUVHYUFBCWYHLU-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.53
Rot. Bonds2

About 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile

2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile (PubChem CID 81299499) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
PubChem CID81299499
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CCCC(O)C2)c1
InChIInChI=1S/C13H16N2O2/c1-17-12-5-4-10(8-14)13(7-12)15-6-2-3-11(16)9-15/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyKUVHYUFBCWYHLU-UHFFFAOYSA-N
XLogP1.53
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile (CID 81299499) is 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(N2CCCC(O)C2)c1.
What is the InChIKey of 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile?
The InChIKey is KUVHYUFBCWYHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-12-5-4-10(8-14)13(7-12)15-6-2-3-11(16)9-15/h4-5,7,11,16H,2-3,6,9H2,1H3.
What are the key properties of 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile?
2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 81299499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).