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

C12H11ClN2O — CID 168688079

IUPAC2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CC(Cl)CC2=O)c1
InChIInChI=1S/C12H11ClN2O/c1-8-2-3-9(6-14)11(4-8)15-7-10(13)5-12(15)16/h2-4,10H,5,7H2,1H3
InChIKeyZOJBEFGPPQBVFJ-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.21
Rot. Bonds1

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

2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile (PubChem CID 168688079) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
PubChem CID168688079
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CC(Cl)CC2=O)c1
InChIInChI=1S/C12H11ClN2O/c1-8-2-3-9(6-14)11(4-8)15-7-10(13)5-12(15)16/h2-4,10H,5,7H2,1H3
InChIKeyZOJBEFGPPQBVFJ-UHFFFAOYSA-N
XLogP2.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
1-(2-amino-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688085
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile
CID 168689374
1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one
CID 168688113
1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 114002446
4-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 107801564
1-(2-bromo-5-methyl-3-pyridinyl)-4-chloropyrrolidin-2-one
CID 168688119
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
CID 168699547
4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168689640

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile?
The IUPAC name of 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile (CID 168688079) is 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile?
The canonical SMILES for 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile is Cc1ccc(C#N)c(N2CC(Cl)CC2=O)c1.
What is the InChIKey of 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile?
The InChIKey is ZOJBEFGPPQBVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-2-3-9(6-14)11(4-8)15-7-10(13)5-12(15)16/h2-4,10H,5,7H2,1H3.
What are the key properties of 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile?
2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile has a molecular weight of 234.69 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile is sourced from PubChem (CID 168688079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).