6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile

C17H16N2O2 — CID 67394831

IUPAC6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile
SMILESCc1ccc(-c2cc(N3CCCC3)c(C#N)c(=O)o2)cc1
InChIInChI=1S/C17H16N2O2/c1-12-4-6-13(7-5-12)16-10-15(19-8-2-3-9-19)14(11-18)17(20)21-16/h4-7,10H,2-3,8-9H2,1H3
InChIKeyQPSYPGRDTONXKO-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.09
Rot. Bonds2

About 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile

6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile (PubChem CID 67394831) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile
PubChem CID67394831
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile
SMILESCc1ccc(-c2cc(N3CCCC3)c(C#N)c(=O)o2)cc1
InChIInChI=1S/C17H16N2O2/c1-12-4-6-13(7-5-12)16-10-15(19-8-2-3-9-19)14(11-18)17(20)21-16/h4-7,10H,2-3,8-9H2,1H3
InChIKeyQPSYPGRDTONXKO-UHFFFAOYSA-N
XLogP3.09
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile 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 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile?
The IUPAC name of 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile (CID 67394831) is 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile.
What is the SMILES notation for 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile?
The canonical SMILES for 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile is Cc1ccc(-c2cc(N3CCCC3)c(C#N)c(=O)o2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile?
The InChIKey is QPSYPGRDTONXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-4-6-13(7-5-12)16-10-15(19-8-2-3-9-19)14(11-18)17(20)21-16/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile?
6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-oxo-4-pyrrolidin-1-ylpyran-3-carbonitrile is sourced from PubChem (CID 67394831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).