2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile

C14H18N2O2 — CID 171871056

IUPAC2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
SMILESN#CC(O)C(O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C14H18N2O2/c15-10-13(17)14(18)11-5-4-6-12(9-11)16-7-2-1-3-8-16/h4-6,9,13-14,17-18H,1-3,7-8H2
InChIKeyQLIOKJVBIHLIKS-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.59
Rot. Bonds3

About 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile

2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile (PubChem CID 171871056) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
PubChem CID171871056
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
SMILESN#CC(O)C(O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C14H18N2O2/c15-10-13(17)14(18)11-5-4-6-12(9-11)16-7-2-1-3-8-16/h4-6,9,13-14,17-18H,1-3,7-8H2
InChIKeyQLIOKJVBIHLIKS-UHFFFAOYSA-N
XLogP1.59
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile (CID 171871056) is 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile is N#CC(O)C(O)c1cccc(N2CCCCC2)c1.
What is the InChIKey of 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile?
The InChIKey is QLIOKJVBIHLIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-10-13(17)14(18)11-5-4-6-12(9-11)16-7-2-1-3-8-16/h4-6,9,13-14,17-18H,1-3,7-8H2.
What are the key properties of 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile?
2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile has a molecular weight of 246.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile is sourced from PubChem (CID 171871056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).