4-[(E)-4-hydroxybut-1-enyl]benzonitrile

C11H11NO — CID 18997529

IUPAC4-[(E)-4-hydroxybut-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/CCO)cc1
InChIInChI=1S/C11H11NO/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h1,3-7,13H,2,8H2/b3-1+
InChIKeyWOYSYBOJHDXGEV-HNQUOIGGSA-N
MW173.21 g/mol
LogP1.95
Rot. Bonds3

About 4-[(E)-4-hydroxybut-1-enyl]benzonitrile

4-[(E)-4-hydroxybut-1-enyl]benzonitrile (PubChem CID 18997529) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-[(E)-4-hydroxybut-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-4-hydroxybut-1-enyl]benzonitrile
PubChem CID18997529
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name4-[(E)-4-hydroxybut-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/CCO)cc1
InChIInChI=1S/C11H11NO/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h1,3-7,13H,2,8H2/b3-1+
InChIKeyWOYSYBOJHDXGEV-HNQUOIGGSA-N
XLogP1.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-hydroxybut-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-4-hydroxybut-1-enyl]benzonitrile (CID 18997529) is 4-[(E)-4-hydroxybut-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-4-hydroxybut-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-4-hydroxybut-1-enyl]benzonitrile is N#Cc1ccc(/C=C/CCO)cc1.
What is the InChIKey of 4-[(E)-4-hydroxybut-1-enyl]benzonitrile?
The InChIKey is WOYSYBOJHDXGEV-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H11NO/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h1,3-7,13H,2,8H2/b3-1+.
What are the key properties of 4-[(E)-4-hydroxybut-1-enyl]benzonitrile?
4-[(E)-4-hydroxybut-1-enyl]benzonitrile has a molecular weight of 173.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-hydroxybut-1-enyl]benzonitrile is sourced from PubChem (CID 18997529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).