2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine

C13H16BrNO2 — CID 115062678

IUPAC2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine
SMILESBrc1ccc2c(c1)COC(C1CCCCN1)O2
InChIInChI=1S/C13H16BrNO2/c14-10-4-5-12-9(7-10)8-16-13(17-12)11-3-1-2-6-15-11/h4-5,7,11,13,15H,1-3,6,8H2
InChIKeyBZJVCWFAYOUDEU-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.83
Rot. Bonds1

About 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine

2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine (PubChem CID 115062678) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine.

Molecular Properties

Compound Name2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine
PubChem CID115062678
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine
SMILESBrc1ccc2c(c1)COC(C1CCCCN1)O2
InChIInChI=1S/C13H16BrNO2/c14-10-4-5-12-9(7-10)8-16-13(17-12)11-3-1-2-6-15-11/h4-5,7,11,13,15H,1-3,6,8H2
InChIKeyBZJVCWFAYOUDEU-UHFFFAOYSA-N
XLogP2.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-2-yl)pyrrolidine
CID 144586760
(4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682957
2-(2,3-dihydro-1-benzofuran-2-yl)piperidine
CID 54034431
7-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 67193567
2-(2,4-dibromophenyl)azepane
CID 107938538
2,5-dibromo-N-(2-piperidin-2-ylcyclohexyl)aniline
CID 79540376
(4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 67223868
5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
(2S)-5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 93279299
2-(6-chloro-3,4-dihydro-2H-chromen-2-yl)pyrrolidine
CID 117046569
2-pyrrolidin-2-yl-3,4-dihydro-2H-chromen-6-ol
CID 117046599
2-[1-[4-bromo-2-(methoxymethyl)phenyl]ethyl]piperidine
CID 174655929

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine?
The IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine (CID 115062678) is 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine.
What is the SMILES notation for 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine?
The canonical SMILES for 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine is Brc1ccc2c(c1)COC(C1CCCCN1)O2.
What is the InChIKey of 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine?
The InChIKey is BZJVCWFAYOUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-10-4-5-12-9(7-10)8-16-13(17-12)11-3-1-2-6-15-11/h4-5,7,11,13,15H,1-3,6,8H2.
What are the key properties of 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine?
2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine has a molecular weight of 298.18 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine is sourced from PubChem (CID 115062678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).