2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile

C17H18N2O — CID 86653337

IUPAC2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile
SMILESCC(C)(C)c1ccc(-c2ccn(CC#N)c(=O)c2)cc1
InChIInChI=1S/C17H18N2O/c1-17(2,3)15-6-4-13(5-7-15)14-8-10-19(11-9-18)16(20)12-14/h4-8,10,12H,11H2,1-3H3
InChIKeyBFSWUQDRYNPWQK-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.34
Rot. Bonds2

About 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile

2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile (PubChem CID 86653337) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile
PubChem CID86653337
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile
SMILESCC(C)(C)c1ccc(-c2ccn(CC#N)c(=O)c2)cc1
InChIInChI=1S/C17H18N2O/c1-17(2,3)15-6-4-13(5-7-15)14-8-10-19(11-9-18)16(20)12-14/h4-8,10,12H,11H2,1-3H3
InChIKeyBFSWUQDRYNPWQK-UHFFFAOYSA-N
XLogP3.34
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile (CID 86653337) is 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile is CC(C)(C)c1ccc(-c2ccn(CC#N)c(=O)c2)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile?
The InChIKey is BFSWUQDRYNPWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-17(2,3)15-6-4-13(5-7-15)14-8-10-19(11-9-18)16(20)12-14/h4-8,10,12H,11H2,1-3H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile?
2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)-2-oxo-1-pyridinyl]acetonitrile is sourced from PubChem (CID 86653337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).