3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile

C15H10N2O — CID 70682862

IUPAC3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2cccc(CO)n2)c1
InChIInChI=1S/C15H10N2O/c16-10-13-4-1-3-12(9-13)7-8-14-5-2-6-15(11-18)17-14/h1-6,9,18H,11H2
InChIKeyIMARDXBCTPJHPE-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.85
Rot. Bonds1

About 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile

3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile (PubChem CID 70682862) has the molecular formula C15H10N2O and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile
PubChem CID70682862
Molecular FormulaC15H10N2O
Molecular Weight234.26 g/mol
Exact Mass234.08
IUPAC Name3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2cccc(CO)n2)c1
InChIInChI=1S/C15H10N2O/c16-10-13-4-1-3-12(9-13)7-8-14-5-2-6-15(11-18)17-14/h1-6,9,18H,11H2
InChIKeyIMARDXBCTPJHPE-UHFFFAOYSA-N
XLogP1.85
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile?
The IUPAC name of 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile (CID 70682862) is 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile?
The canonical SMILES for 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile is N#Cc1cccc(C#Cc2cccc(CO)n2)c1.
What is the InChIKey of 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile?
The InChIKey is IMARDXBCTPJHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O/c16-10-13-4-1-3-12(9-13)7-8-14-5-2-6-15(11-18)17-14/h1-6,9,18H,11H2.
What are the key properties of 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile?
3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile has a molecular weight of 234.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile is sourced from PubChem (CID 70682862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).