4-(4-hydroxybut-1-ynyl)benzonitrile

C11H9NO — CID 23079501

IUPAC4-(4-hydroxybut-1-ynyl)benzonitrile
SMILESN#Cc1ccc(C#CCCO)cc1
InChIInChI=1S/C11H9NO/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h4-7,13H,2,8H2
InChIKeyXMOXFTPXOYXUGJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.29
Rot. Bonds1

About 4-(4-hydroxybut-1-ynyl)benzonitrile

4-(4-hydroxybut-1-ynyl)benzonitrile (PubChem CID 23079501) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)benzonitrile.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)benzonitrile
PubChem CID23079501
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name4-(4-hydroxybut-1-ynyl)benzonitrile
SMILESN#Cc1ccc(C#CCCO)cc1
InChIInChI=1S/C11H9NO/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h4-7,13H,2,8H2
InChIKeyXMOXFTPXOYXUGJ-UHFFFAOYSA-N
XLogP1.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-hydroxybut-1-ynyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)benzonitrile?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)benzonitrile (CID 23079501) is 4-(4-hydroxybut-1-ynyl)benzonitrile.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)benzonitrile?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)benzonitrile is N#Cc1ccc(C#CCCO)cc1.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)benzonitrile?
The InChIKey is XMOXFTPXOYXUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h4-7,13H,2,8H2.
What are the key properties of 4-(4-hydroxybut-1-ynyl)benzonitrile?
4-(4-hydroxybut-1-ynyl)benzonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-ynyl)benzonitrile is sourced from PubChem (CID 23079501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).