2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine

C13H16BrNO2 — CID 117480070

IUPAC2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
SMILESCc1c(C2CCCN2)cc(Br)c2c1OCCO2
InChIInChI=1S/C13H16BrNO2/c1-8-9(11-3-2-4-15-11)7-10(14)13-12(8)16-5-6-17-13/h7,11,15H,2-6H2,1H3
InChIKeyCZICUXROFZVFCG-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.95
Rot. Bonds1

About 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine

2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine (PubChem CID 117480070) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine.

Molecular Properties

Compound Name2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
PubChem CID117480070
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
SMILESCc1c(C2CCCN2)cc(Br)c2c1OCCO2
InChIInChI=1S/C13H16BrNO2/c1-8-9(11-3-2-4-15-11)7-10(14)13-12(8)16-5-6-17-13/h7,11,15H,2-6H2,1H3
InChIKeyCZICUXROFZVFCG-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117338806
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)pyrrolidine
CID 117483291
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
2-(6-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117423106
2-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine
CID 117417339
(2S)-2-(6-methyl-3,4-dihydro-2H-chromen-8-yl)pyrrolidine
CID 66518877
2-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117387320
2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117480024
2-(5-bromo-4-fluoro-2,3-dimethoxyphenyl)pyrrolidine
CID 117489210
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine
CID 117319500
(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 51716217
2-(4-methoxy-2,3,5-trimethylphenyl)pyrrolidine
CID 82286064

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine?
The IUPAC name of 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine (CID 117480070) is 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine.
What is the SMILES notation for 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine?
The canonical SMILES for 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine is Cc1c(C2CCCN2)cc(Br)c2c1OCCO2.
What is the InChIKey of 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine?
The InChIKey is CZICUXROFZVFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-9(11-3-2-4-15-11)7-10(14)13-12(8)16-5-6-17-13/h7,11,15H,2-6H2,1H3.
What are the key properties of 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine?
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine has a molecular weight of 298.18 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine is sourced from PubChem (CID 117480070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).