2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine

C12H14ClNO2 — CID 84701571

IUPAC2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine
SMILESClc1ccc2c(c1C1CCCN1)COCO2
InChIInChI=1S/C12H14ClNO2/c13-9-3-4-11-8(6-15-7-16-11)12(9)10-2-1-5-14-10/h3-4,10,14H,1-2,5-7H2
InChIKeyDTNQWNPPJHNEQP-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.63
Rot. Bonds1

About 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine

2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine (PubChem CID 84701571) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine.

Molecular Properties

Compound Name2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine
PubChem CID84701571
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine
SMILESClc1ccc2c(c1C1CCCN1)COCO2
InChIInChI=1S/C12H14ClNO2/c13-9-3-4-11-8(6-15-7-16-11)12(9)10-2-1-5-14-10/h3-4,10,14H,1-2,5-7H2
InChIKeyDTNQWNPPJHNEQP-UHFFFAOYSA-N
XLogP2.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-fluoro-4H-1,3-benzodioxin-5-yl)piperidine
CID 84700030
(2S)-2-(2,3,6-trichlorophenyl)pyrrolidine
CID 130622124
(2R)-2-(2,3,6-trichlorophenyl)pyrrolidine;hydrochloride
CID 171196089
2-(6-chloro-4H-1,3-benzodioxin-5-yl)morpholine
CID 117392146
2-(6-chloro-4H-1,3-benzodioxin-7-yl)piperidine
CID 117387272
6-bromo-3-chloro-2-[(2S)-pyrrolidin-2-yl]phenol
CID 131173682
(2R)-2-(2-bromo-6-chloro-3-fluorophenyl)pyrrolidine
CID 131096633
(2S)-2-(3-chloro-2,6-difluorophenyl)pyrrolidine;hydrochloride
CID 171196413
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
(2S)-2-(2-chloro-6-fluorophenyl)piperidine;hydrochloride
CID 171194835
2-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117387320
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117346616

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine?
The IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine (CID 84701571) is 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine.
What is the SMILES notation for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine?
The canonical SMILES for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine is Clc1ccc2c(c1C1CCCN1)COCO2.
What is the InChIKey of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine?
The InChIKey is DTNQWNPPJHNEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-9-3-4-11-8(6-15-7-16-11)12(9)10-2-1-5-14-10/h3-4,10,14H,1-2,5-7H2.
What are the key properties of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine?
2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine has a molecular weight of 239.70 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine is sourced from PubChem (CID 84701571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).