1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone

C8H12ClNO2 — CID 143025391

IUPAC1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CCC(Cl)N1C(C)=O
InChIInChI=1S/C8H12ClNO2/c1-5(11)7-3-4-8(9)10(7)6(2)12/h7-8H,3-4H2,1-2H3
InChIKeyVCTFTOWMMZZQMA-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.15
Rot. Bonds1

About 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone

1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone (PubChem CID 143025391) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone
PubChem CID143025391
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CCC(Cl)N1C(C)=O
InChIInChI=1S/C8H12ClNO2/c1-5(11)7-3-4-8(9)10(7)6(2)12/h7-8H,3-4H2,1-2H3
InChIKeyVCTFTOWMMZZQMA-UHFFFAOYSA-N
XLogP1.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetyl-5-methylpyrrolidin-1-yl)propan-1-one;ethane
CID 142269040
(2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid
CID 58812271
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone;ethane
CID 145255131
1-(8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 158227486
1-[(2S,6R)-1-acetyl-6-methyl-3,6-dihydro-2H-pyridin-2-yl]ethanone
CID 59918740
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038
1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057
1-(2-methyl-2-azabicyclo[4.2.0]octan-3-yl)ethanone
CID 58849808
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355
1-[(6R)-2-methyl-2-azabicyclo[4.1.0]heptan-3-yl]ethanone
CID 70331344
1-(1,2-diacetyldiazinan-3-yl)ethanone
CID 20583830
1-(1-methyl-5-pentylpyrrolidin-2-yl)ethanone
CID 143089491

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone?
The IUPAC name of 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone (CID 143025391) is 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone.
What is the SMILES notation for 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone?
The canonical SMILES for 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone is CC(=O)C1CCC(Cl)N1C(C)=O.
What is the InChIKey of 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone?
The InChIKey is VCTFTOWMMZZQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-5(11)7-3-4-8(9)10(7)6(2)12/h7-8H,3-4H2,1-2H3.
What are the key properties of 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone?
1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone has a molecular weight of 189.64 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-5-chloropyrrolidin-2-yl)ethanone is sourced from PubChem (CID 143025391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).