4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile

C14H12N2O — CID 168501074

IUPAC4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
SMILESC#CC1CC(=O)N(c2ccc(C#N)c(C)c2)C1
InChIInChI=1S/C14H12N2O/c1-3-11-7-14(17)16(9-11)13-5-4-12(8-15)10(2)6-13/h1,4-6,11H,7,9H2,2H3
InChIKeyIZCNKVCXJHIXIX-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.85
Rot. Bonds1

About 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile

4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile (PubChem CID 168501074) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
PubChem CID168501074
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
SMILESC#CC1CC(=O)N(c2ccc(C#N)c(C)c2)C1
InChIInChI=1S/C14H12N2O/c1-3-11-7-14(17)16(9-11)13-5-4-12(8-15)10(2)6-13/h1,4-6,11H,7,9H2,2H3
InChIKeyIZCNKVCXJHIXIX-UHFFFAOYSA-N
XLogP1.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 168501082
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
4-ethynyl-1-(2-methyl-1H-indol-5-yl)pyrrolidin-2-one
CID 168501334
5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168502281
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
CID 168502570

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile (CID 168501074) is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile is C#CC1CC(=O)N(c2ccc(C#N)c(C)c2)C1.
What is the InChIKey of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile?
The InChIKey is IZCNKVCXJHIXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-3-11-7-14(17)16(9-11)13-5-4-12(8-15)10(2)6-13/h1,4-6,11H,7,9H2,2H3.
What are the key properties of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile?
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile has a molecular weight of 224.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile is sourced from PubChem (CID 168501074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).