2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile

C13H13ClN2O2 — CID 168507477

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C13H13ClN2O2/c1-18-11-3-2-10(7-15)12(5-11)16-8-9(6-14)4-13(16)17/h2-3,5,9H,4,6,8H2,1H3
InChIKeyANNZTZWKBFZBSG-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.16
Rot. Bonds3

About 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile (PubChem CID 168507477) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
PubChem CID168507477
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C13H13ClN2O2/c1-18-11-3-2-10(7-15)12(5-11)16-8-9(6-14)4-13(16)17/h2-3,5,9H,4,6,8H2,1H3
InChIKeyANNZTZWKBFZBSG-UHFFFAOYSA-N
XLogP2.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile 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

[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
CID 168699547
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168656424
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666825
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168507470
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile (CID 168507477) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile?
The InChIKey is ANNZTZWKBFZBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-18-11-3-2-10(7-15)12(5-11)16-8-9(6-14)4-13(16)17/h2-3,5,9H,4,6,8H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile has a molecular weight of 264.71 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 168507477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).