1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile

C13H14N2O — CID 117066612

IUPAC1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile
SMILESCC1(C#N)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C13H14N2O/c1-13(10-14)8-7-12(16)15(13)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyBFAAFNNJCNAZHM-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.09
Rot. Bonds2

About 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile

1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile (PubChem CID 117066612) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile
PubChem CID117066612
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile
SMILESCC1(C#N)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C13H14N2O/c1-13(10-14)8-7-12(16)15(13)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyBFAAFNNJCNAZHM-UHFFFAOYSA-N
XLogP2.09
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-5-(4-chlorobenzoyl)-5-methylpyrrolidin-2-one
CID 4874097
1-benzyl-5-hydroxy-5-propylpyrrolidin-2-one
CID 135039839
(5S)-1-benzyl-9-methyl-1,9-diazaspiro[4.6]undecan-2-one
CID 97393950
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
1,2-dimethyl-5-oxopyrrolidine-2-carbonitrile
CID 54857189
(2S)-1-benzyl-5-oxo-2-phenylpyrrolidine-2-carboxamide
CID 139058611
(4R)-4-(2-aminoethyl)-1-benzyl-4-methylazetidin-2-one;methane
CID 142384259
1-benzyl-2-oxo-N-propan-2-yl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 97493909
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
N-benzyl-1-[(4-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247154
4-benzyl-2-(4-phenylphenyl)-4-azaspiro[2.4]heptan-5-one
CID 143719662
1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidin-2-one
CID 11733221

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile?
The IUPAC name of 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile (CID 117066612) is 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile?
The canonical SMILES for 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile is CC1(C#N)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile?
The InChIKey is BFAAFNNJCNAZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(10-14)8-7-12(16)15(13)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile?
1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile is sourced from PubChem (CID 117066612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).