2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile

C18H20N2O — CID 127054018

IUPAC2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile
SMILESCCCCCc1ccn(Cc2ccccc2C#N)c(=O)c1
InChIInChI=1S/C18H20N2O/c1-2-3-4-7-15-10-11-20(18(21)12-15)14-17-9-6-5-8-16(17)13-19/h5-6,8-12H,2-4,7,14H2,1H3
InChIKeyZRDDGJSPZOQIFU-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.50
Rot. Bonds6

About 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile

2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile (PubChem CID 127054018) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile
PubChem CID127054018
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile
SMILESCCCCCc1ccn(Cc2ccccc2C#N)c(=O)c1
InChIInChI=1S/C18H20N2O/c1-2-3-4-7-15-10-11-20(18(21)12-15)14-17-9-6-5-8-16(17)13-19/h5-6,8-12H,2-4,7,14H2,1H3
InChIKeyZRDDGJSPZOQIFU-UHFFFAOYSA-N
XLogP3.50
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile?
The IUPAC name of 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile (CID 127054018) is 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile is CCCCCc1ccn(Cc2ccccc2C#N)c(=O)c1.
What is the InChIKey of 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile?
The InChIKey is ZRDDGJSPZOQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-3-4-7-15-10-11-20(18(21)12-15)14-17-9-6-5-8-16(17)13-19/h5-6,8-12H,2-4,7,14H2,1H3.
What are the key properties of 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile?
2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-4-pentyl-1-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 127054018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).