1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one

C13H12ClNO — CID 116825593

IUPAC1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
SMILESO=C(C#CN1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO/c14-12-5-3-11(4-6-12)13(16)7-10-15-8-1-2-9-15/h3-6H,1-2,8-9H2
InChIKeySLLFYHUVRGFMRG-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.58
Rot. Bonds1

About 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one

1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one (PubChem CID 116825593) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
PubChem CID116825593
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
SMILESO=C(C#CN1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO/c14-12-5-3-11(4-6-12)13(16)7-10-15-8-1-2-9-15/h3-6H,1-2,8-9H2
InChIKeySLLFYHUVRGFMRG-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-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

1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825716
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825867
1-naphthalen-1-yl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825775
1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one
CID 134922740
4-chloro(13C)benzoic acid
CID 66995527
4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate
CID 21152996
(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 877875
N-(4-chlorobenzoyl)pyrrolidine-1-carboxamide
CID 6457135
1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825742
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
CID 78760203
1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825635

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one (CID 116825593) is 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one is O=C(C#CN1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The InChIKey is SLLFYHUVRGFMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-12-5-3-11(4-6-12)13(16)7-10-15-8-1-2-9-15/h3-6H,1-2,8-9H2.
What are the key properties of 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one has a molecular weight of 233.70 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 116825593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).