2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

C14H16ClNO3 — CID 4961580

IUPAC2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16ClNO3/c15-9-14(17)16-5-1-2-11(16)10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2
InChIKeyRIZYPZARPUANTD-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.36
Rot. Bonds2

About 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (PubChem CID 4961580) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
PubChem CID4961580
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16ClNO3/c15-9-14(17)16-5-1-2-11(16)10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2
InChIKeyRIZYPZARPUANTD-UHFFFAOYSA-N
XLogP2.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 94112101
2-(3,5-dichlorophenoxy)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55311835
3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 41236885
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 35610352
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (CID 4961580) is 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is O=C(CCl)N1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is RIZYPZARPUANTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-9-14(17)16-5-1-2-11(16)10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2.
What are the key properties of 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 281.74 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 4961580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).