4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile

C22H24N2O — CID 160955295

IUPAC4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile
SMILESC=CCCc1ccc(C#N)cc1.N#Cc1ccc(CCCCO)cc1
InChIInChI=1S/C11H13NO.C11H11N/c12-9-11-6-4-10(5-7-11)3-1-2-8-13;1-2-3-4-10-5-7-11(9-12)8-6-10/h4-7,13H,1-3,8H2;2,5-8H,1,3-4H2
InChIKeySWHOSKHDXHPCST-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.55
Rot. Bonds7

About 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile

4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile (PubChem CID 160955295) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile.

Molecular Properties

Compound Name4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile
PubChem CID160955295
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile
SMILESC=CCCc1ccc(C#N)cc1.N#Cc1ccc(CCCCO)cc1
InChIInChI=1S/C11H13NO.C11H11N/c12-9-11-6-4-10(5-7-11)3-1-2-8-13;1-2-3-4-10-5-7-11(9-12)8-6-10/h4-7,13H,1-3,8H2;2,5-8H,1,3-4H2
InChIKeySWHOSKHDXHPCST-UHFFFAOYSA-N
XLogP4.55
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile?
The IUPAC name of 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile (CID 160955295) is 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile.
What is the SMILES notation for 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile?
The canonical SMILES for 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile is C=CCCc1ccc(C#N)cc1.N#Cc1ccc(CCCCO)cc1.
What is the InChIKey of 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile?
The InChIKey is SWHOSKHDXHPCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C11H11N/c12-9-11-6-4-10(5-7-11)3-1-2-8-13;1-2-3-4-10-5-7-11(9-12)8-6-10/h4-7,13H,1-3,8H2;2,5-8H,1,3-4H2.
What are the key properties of 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile?
4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile has a molecular weight of 332.45 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile is sourced from PubChem (CID 160955295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).