2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine

C12H14ClNO2 — CID 117351934

IUPAC2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
SMILESClc1c(CC2CCCN2)ccc2c1OCO2
InChIInChI=1S/C12H14ClNO2/c13-11-8(6-9-2-1-5-14-9)3-4-10-12(11)16-7-15-10/h3-4,9,14H,1-2,5-7H2
InChIKeyZLKZLAABIFBCAJ-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.36
Rot. Bonds2

About 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine

2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine (PubChem CID 117351934) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
PubChem CID117351934
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
SMILESClc1c(CC2CCCN2)ccc2c1OCO2
InChIInChI=1S/C12H14ClNO2/c13-11-8(6-9-2-1-5-14-9)3-4-10-12(11)16-7-15-10/h3-4,9,14H,1-2,5-7H2
InChIKeyZLKZLAABIFBCAJ-UHFFFAOYSA-N
XLogP2.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117397554
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117417930
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
CID 117387504
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
2-[(2-chloro-3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 117327912
2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117480220
5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
CID 117422858
2-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 112654463
2-[(2-chloro-3-methylphenyl)methyl]pyrrolidine
CID 117299743
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine (CID 117351934) is 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine is Clc1c(CC2CCCN2)ccc2c1OCO2.
What is the InChIKey of 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The InChIKey is ZLKZLAABIFBCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-11-8(6-9-2-1-5-14-9)3-4-10-12(11)16-7-15-10/h3-4,9,14H,1-2,5-7H2.
What are the key properties of 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine has a molecular weight of 239.70 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine is sourced from PubChem (CID 117351934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).