3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine

C13H16BrNO2 — CID 117480009

IUPAC3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine
SMILESBrc1cc2c(c(C3CCCNC3)c1)OCOC2
InChIInChI=1S/C13H16BrNO2/c14-11-4-10-7-16-8-17-13(10)12(5-11)9-2-1-3-15-6-9/h4-5,9,15H,1-3,6-8H2
InChIKeyQLRVDGXTDKQMMP-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.78
Rot. Bonds1

About 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine

3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine (PubChem CID 117480009) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine.

Molecular Properties

Compound Name3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine
PubChem CID117480009
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine
SMILESBrc1cc2c(c(C3CCCNC3)c1)OCOC2
InChIInChI=1S/C13H16BrNO2/c14-11-4-10-7-16-8-17-13(10)12(5-11)9-2-1-3-15-6-9/h4-5,9,15H,1-3,6-8H2
InChIKeyQLRVDGXTDKQMMP-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bromo-1,3-benzodioxol-4-yl)piperidine
CID 117456883
(3S)-3-(5-bromo-2-chlorophenyl)piperidine
CID 130619016
3-(4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 84684757
(3R)-3-(2-bromo-5-iodophenyl)piperidine
CID 131218525
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117387256
3-(4-bromofuran-3-yl)piperidine
CID 82390956
4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635564
(3R)-3-(4-bromo-2-chlorophenyl)piperidine
CID 130852856
3-(5-bromo-2-methoxy-3-propan-2-ylphenyl)piperidine
CID 117497485
4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
CID 117460692
3-(5-bromofuran-2-yl)piperidine
CID 82390955
3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117456993

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine?
The IUPAC name of 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine (CID 117480009) is 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine.
What is the SMILES notation for 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine?
The canonical SMILES for 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine is Brc1cc2c(c(C3CCCNC3)c1)OCOC2.
What is the InChIKey of 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine?
The InChIKey is QLRVDGXTDKQMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-4-10-7-16-8-17-13(10)12(5-11)9-2-1-3-15-6-9/h4-5,9,15H,1-3,6-8H2.
What are the key properties of 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine?
3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine has a molecular weight of 298.18 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4H-1,3-benzodioxin-8-yl)piperidine is sourced from PubChem (CID 117480009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).