1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one

C13H14ClNO — CID 60949572

IUPAC1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO/c1-2-13(16)15-8-4-7-12(15)10-5-3-6-11(14)9-10/h2-3,5-6,9,12H,1,4,7-8H2
InChIKeyPOOIFLALMRELJQ-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.19
Rot. Bonds2

About 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 60949572) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID60949572
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO/c1-2-13(16)15-8-4-7-12(15)10-5-3-6-11(14)9-10/h2-3,5-6,9,12H,1,4,7-8H2
InChIKeyPOOIFLALMRELJQ-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one 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

2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
2-(1-aminocyclobutyl)-1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 97161070
[1-(aminomethyl)cyclopropyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 115452869
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 60947054
[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;ethane;formic acid
CID 143479334
1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 51346071
[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone
CID 160684070
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 166212254
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102611255

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 60949572) is 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is POOIFLALMRELJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-2-13(16)15-8-4-7-12(15)10-5-3-6-11(14)9-10/h2-3,5-6,9,12H,1,4,7-8H2.
What are the key properties of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 60949572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).