1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone

C8H14ClNO — CID 114801099

IUPAC1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCCl)C1
InChIInChI=1S/C8H14ClNO/c1-7(11)10-5-3-8(6-10)2-4-9/h8H,2-6H2,1H3
InChIKeyWDDVUSKEYNEBCU-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.48
Rot. Bonds2

About 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone

1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone (PubChem CID 114801099) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
PubChem CID114801099
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCCl)C1
InChIInChI=1S/C8H14ClNO/c1-7(11)10-5-3-8(6-10)2-4-9/h8H,2-6H2,1H3
InChIKeyWDDVUSKEYNEBCU-UHFFFAOYSA-N
XLogP1.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 114801077
1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone
CID 96555506
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
CID 114801292
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279
1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
CID 114801182
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311097
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
[3-(2-chloroethyl)pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 114801260
ethane;1-[3-(ethylaminomethyl)pyrrolidin-1-yl]ethanone
CID 143082377
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114801301

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone (CID 114801099) is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(CCCl)C1.
What is the InChIKey of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WDDVUSKEYNEBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-7(11)10-5-3-8(6-10)2-4-9/h8H,2-6H2,1H3.
What are the key properties of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone?
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 175.66 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 114801099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).