4-(4-formylphenyl)butanenitrile

C11H11NO — CID 15322923

IUPAC4-(4-formylphenyl)butanenitrile
SMILESN#CCCCc1ccc(C=O)cc1
InChIInChI=1S/C11H11NO/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7,9H,1-3H2
InChIKeyIYAXMWCWBAUJSY-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.35
Rot. Bonds4

About 4-(4-formylphenyl)butanenitrile

4-(4-formylphenyl)butanenitrile (PubChem CID 15322923) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-(4-formylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(4-formylphenyl)butanenitrile
PubChem CID15322923
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name4-(4-formylphenyl)butanenitrile
SMILESN#CCCCc1ccc(C=O)cc1
InChIInChI=1S/C11H11NO/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7,9H,1-3H2
InChIKeyIYAXMWCWBAUJSY-UHFFFAOYSA-N
XLogP2.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-formylphenyl)butanenitrile?
The IUPAC name of 4-(4-formylphenyl)butanenitrile (CID 15322923) is 4-(4-formylphenyl)butanenitrile.
What is the SMILES notation for 4-(4-formylphenyl)butanenitrile?
The canonical SMILES for 4-(4-formylphenyl)butanenitrile is N#CCCCc1ccc(C=O)cc1.
What is the InChIKey of 4-(4-formylphenyl)butanenitrile?
The InChIKey is IYAXMWCWBAUJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7,9H,1-3H2.
What are the key properties of 4-(4-formylphenyl)butanenitrile?
4-(4-formylphenyl)butanenitrile has a molecular weight of 173.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylphenyl)butanenitrile is sourced from PubChem (CID 15322923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).