1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine

C11H12BrNO2 — CID 168515252

IUPAC1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine
SMILESBrc1ccc2c(c1N1CCCC1)OCO2
InChIInChI=1S/C11H12BrNO2/c12-8-3-4-9-11(15-7-14-9)10(8)13-5-1-2-6-13/h3-4H,1-2,5-7H2
InChIKeyUOSSITXWANGCPA-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.78
Rot. Bonds1

About 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine

1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine (PubChem CID 168515252) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine.

Molecular Properties

Compound Name1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine
PubChem CID168515252
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine
SMILESBrc1ccc2c(c1N1CCCC1)OCO2
InChIInChI=1S/C11H12BrNO2/c12-8-3-4-9-11(15-7-14-9)10(8)13-5-1-2-6-13/h3-4H,1-2,5-7H2
InChIKeyUOSSITXWANGCPA-UHFFFAOYSA-N
XLogP2.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
CID 118640946
5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
(5-bromo-1,3-benzodioxol-4-yl)methanimine
CID 90950974
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
CID 91808152
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
1-(6-bromo-3-iodo-2-methoxyphenyl)pyrrolidine
CID 168514103
(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
CID 170877122
6-bromo-3-fluoro-2-pyrrolidin-1-ylphenol
CID 168515676

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine?
The IUPAC name of 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine (CID 168515252) is 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine.
What is the SMILES notation for 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine?
The canonical SMILES for 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine is Brc1ccc2c(c1N1CCCC1)OCO2.
What is the InChIKey of 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine?
The InChIKey is UOSSITXWANGCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-8-3-4-9-11(15-7-14-9)10(8)13-5-1-2-6-13/h3-4H,1-2,5-7H2.
What are the key properties of 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine?
1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine has a molecular weight of 270.13 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine is sourced from PubChem (CID 168515252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).