4-pentyl-2-phenylbenzonitrile

C18H19N — CID 156772995

IUPAC4-pentyl-2-phenylbenzonitrile
SMILESCCCCCc1ccc(C#N)c(-c2ccccc2)c1
InChIInChI=1S/C18H19N/c1-2-3-5-8-15-11-12-17(14-19)18(13-15)16-9-6-4-7-10-16/h4,6-7,9-13H,2-3,5,8H2,1H3
InChIKeyIUNQXJSBYXMLTG-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.96
Rot. Bonds5

About 4-pentyl-2-phenylbenzonitrile

4-pentyl-2-phenylbenzonitrile (PubChem CID 156772995) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-pentyl-2-phenylbenzonitrile.

Molecular Properties

Compound Name4-pentyl-2-phenylbenzonitrile
PubChem CID156772995
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name4-pentyl-2-phenylbenzonitrile
SMILESCCCCCc1ccc(C#N)c(-c2ccccc2)c1
InChIInChI=1S/C18H19N/c1-2-3-5-8-15-11-12-17(14-19)18(13-15)16-9-6-4-7-10-16/h4,6-7,9-13H,2-3,5,8H2,1H3
InChIKeyIUNQXJSBYXMLTG-UHFFFAOYSA-N
XLogP4.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-2-phenylbenzonitrile?
The IUPAC name of 4-pentyl-2-phenylbenzonitrile (CID 156772995) is 4-pentyl-2-phenylbenzonitrile.
What is the SMILES notation for 4-pentyl-2-phenylbenzonitrile?
The canonical SMILES for 4-pentyl-2-phenylbenzonitrile is CCCCCc1ccc(C#N)c(-c2ccccc2)c1.
What is the InChIKey of 4-pentyl-2-phenylbenzonitrile?
The InChIKey is IUNQXJSBYXMLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-2-3-5-8-15-11-12-17(14-19)18(13-15)16-9-6-4-7-10-16/h4,6-7,9-13H,2-3,5,8H2,1H3.
What are the key properties of 4-pentyl-2-phenylbenzonitrile?
4-pentyl-2-phenylbenzonitrile has a molecular weight of 249.36 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-2-phenylbenzonitrile is sourced from PubChem (CID 156772995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).