4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile

C15H17ClN2O2 — CID 86677838

IUPAC4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
SMILESCCOc1c(C(C)=O)cc(Cl)c(C#N)c1N1CCCC1
InChIInChI=1S/C15H17ClN2O2/c1-3-20-15-11(10(2)19)8-13(16)12(9-17)14(15)18-6-4-5-7-18/h8H,3-7H2,1-2H3
InChIKeyCLGQVLHDKUFMGV-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.41
Rot. Bonds4

About 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile

4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 86677838) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
PubChem CID86677838
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
SMILESCCOc1c(C(C)=O)cc(Cl)c(C#N)c1N1CCCC1
InChIInChI=1S/C15H17ClN2O2/c1-3-20-15-11(10(2)19)8-13(16)12(9-17)14(15)18-6-4-5-7-18/h8H,3-7H2,1-2H3
InChIKeyCLGQVLHDKUFMGV-UHFFFAOYSA-N
XLogP3.41
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile 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

6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile
CID 89425848
N-[5-chloro-4-cyano-2-ethoxy-3-(3-methoxyazetidin-1-yl)phenyl]acetamide
CID 150769029
4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
CID 141364806
4-acetyl-2-chloro-6-ethoxybenzonitrile
CID 171001469
1-[5-chloro-2-ethoxy-3-(hydroxyamino)-4-methylphenyl]ethanone
CID 145307696
1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanone
CID 86677773
3-acetyl-2-ethoxy-6-ethylbenzonitrile
CID 171031000
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 168515788
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-1-yl)-6-chloro-3-ethoxybenzonitrile
CID 175775950
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate
CID 86697528

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile (CID 86677838) is 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile is CCOc1c(C(C)=O)cc(Cl)c(C#N)c1N1CCCC1.
What is the InChIKey of 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is CLGQVLHDKUFMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-3-20-15-11(10(2)19)8-13(16)12(9-17)14(15)18-6-4-5-7-18/h8H,3-7H2,1-2H3.
What are the key properties of 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile?
4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 292.77 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 86677838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).