1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile

C14H16N2O — CID 114250549

IUPAC1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCCc1cc(N2CC(C#N)CC2=O)ccc1C
InChIInChI=1S/C14H16N2O/c1-3-12-7-13(5-4-10(12)2)16-9-11(8-15)6-14(16)17/h4-5,7,11H,3,6,9H2,1-2H3
InChIKeyHVFHXQDUPIUKOW-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.43
Rot. Bonds2

About 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile

1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile (PubChem CID 114250549) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
PubChem CID114250549
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCCc1cc(N2CC(C#N)CC2=O)ccc1C
InChIInChI=1S/C14H16N2O/c1-3-12-7-13(5-4-10(12)2)16-9-11(8-15)6-14(16)17/h4-5,7,11H,3,6,9H2,1-2H3
InChIKeyHVFHXQDUPIUKOW-UHFFFAOYSA-N
XLogP2.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-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 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile (CID 114250549) is 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile is CCc1cc(N2CC(C#N)CC2=O)ccc1C.
What is the InChIKey of 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is HVFHXQDUPIUKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-12-7-13(5-4-10(12)2)16-9-11(8-15)6-14(16)17/h4-5,7,11H,3,6,9H2,1-2H3.
What are the key properties of 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile?
1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 228.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 114250549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).