3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile

C16H20N2O — CID 114481439

IUPAC3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCCCC1CC(=O)N(Cc2ccc(C#N)cc2C)C1
InChIInChI=1S/C16H20N2O/c1-3-4-14-8-16(19)18(10-14)11-15-6-5-13(9-17)7-12(15)2/h5-7,14H,3-4,8,10-11H2,1-2H3
InChIKeyIYMUDKSLFKZFEY-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.02
Rot. Bonds4

About 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile

3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 114481439) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID114481439
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCCCC1CC(=O)N(Cc2ccc(C#N)cc2C)C1
InChIInChI=1S/C16H20N2O/c1-3-4-14-8-16(19)18(10-14)11-15-6-5-13(9-17)7-12(15)2/h5-7,14H,3-4,8,10-11H2,1-2H3
InChIKeyIYMUDKSLFKZFEY-UHFFFAOYSA-N
XLogP3.02
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 104511806
1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104512526
3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 114481420
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 23326524
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
1-[(2-amino-5-fluorophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510823
1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one
CID 104512489
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
CID 104512444
2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511863
5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile
CID 71113075

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile (CID 114481439) is 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile is CCCC1CC(=O)N(Cc2ccc(C#N)cc2C)C1.
What is the InChIKey of 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is IYMUDKSLFKZFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-4-14-8-16(19)18(10-14)11-15-6-5-13(9-17)7-12(15)2/h5-7,14H,3-4,8,10-11H2,1-2H3.
What are the key properties of 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile?
3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114481439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).