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

C12H14BrNO2 — CID 117456926

IUPAC2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
SMILESBrc1ccc2c(c1CC1CCCN1)OCO2
InChIInChI=1S/C12H14BrNO2/c13-10-3-4-11-12(16-7-15-11)9(10)6-8-2-1-5-14-8/h3-4,8,14H,1-2,5-7H2
InChIKeyHLQZACUAUDDORT-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.47
Rot. Bonds2

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

2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine (PubChem CID 117456926) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
PubChem CID117456926
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
SMILESBrc1ccc2c(c1CC1CCCN1)OCO2
InChIInChI=1S/C12H14BrNO2/c13-10-3-4-11-12(16-7-15-11)9(10)6-8-2-1-5-14-8/h3-4,8,14H,1-2,5-7H2
InChIKeyHLQZACUAUDDORT-UHFFFAOYSA-N
XLogP2.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117480220
5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342288
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117417930
2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117385517
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
CID 117440973
2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117497131
2-[(2-bromo-6-chlorophenyl)methyl]piperidine
CID 117466290
2-[(6-bromo-3-fluoro-2-methoxyphenyl)methyl]pyrrolidine
CID 117465019
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
2-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 117465016
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117497267

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine (CID 117456926) is 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine is Brc1ccc2c(c1CC1CCCN1)OCO2.
What is the InChIKey of 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine?
The InChIKey is HLQZACUAUDDORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-10-3-4-11-12(16-7-15-11)9(10)6-8-2-1-5-14-8/h3-4,8,14H,1-2,5-7H2.
What are the key properties of 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine?
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine has a molecular weight of 284.15 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine is sourced from PubChem (CID 117456926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).