2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile

C10H8N2O — CID 122242395

IUPAC2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C#CCCO
InChIInChI=1S/C10H8N2O/c11-8-9-4-3-6-12-10(9)5-1-2-7-13/h3-4,6,13H,2,7H2
InChIKeyYEXIFMGKEJOWLJ-UHFFFAOYSA-N
MW172.19 g/mol
LogP0.69
Rot. Bonds1

About 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile

2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile (PubChem CID 122242395) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile
PubChem CID122242395
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C#CCCO
InChIInChI=1S/C10H8N2O/c11-8-9-4-3-6-12-10(9)5-1-2-7-13/h3-4,6,13H,2,7H2
InChIKeyYEXIFMGKEJOWLJ-UHFFFAOYSA-N
XLogP0.69
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.69
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 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile (CID 122242395) is 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile is N#Cc1cccnc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile?
The InChIKey is YEXIFMGKEJOWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c11-8-9-4-3-6-12-10(9)5-1-2-7-13/h3-4,6,13H,2,7H2.
What are the key properties of 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile?
2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile has a molecular weight of 172.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile is sourced from PubChem (CID 122242395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).