2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

C14H18BrNO2 — CID 117497077

IUPAC2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCc1c2c(cc(Br)c1C1CCCN1)OCCCO2
InChIInChI=1S/C14H18BrNO2/c1-9-13(11-4-2-5-16-11)10(15)8-12-14(9)18-7-3-6-17-12/h8,11,16H,2-7H2,1H3
InChIKeyPKCMUFHMFYAGPH-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.34
Rot. Bonds1

About 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (PubChem CID 117497077) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.

Molecular Properties

Compound Name2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
PubChem CID117497077
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCc1c2c(cc(Br)c1C1CCCN1)OCCCO2
InChIInChI=1S/C14H18BrNO2/c1-9-13(11-4-2-5-16-11)10(15)8-12-14(9)18-7-3-6-17-12/h8,11,16H,2-7H2,1H3
InChIKeyPKCMUFHMFYAGPH-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117387320
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117480070
2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117452481
2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476778
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117456238
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117346616
2-(6-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117423106
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117494550
2-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117385693
2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117480024
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine
CID 117486174

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The IUPAC name of 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (CID 117497077) is 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.
What is the SMILES notation for 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The canonical SMILES for 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is Cc1c2c(cc(Br)c1C1CCCN1)OCCCO2.
What is the InChIKey of 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The InChIKey is PKCMUFHMFYAGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-13(11-4-2-5-16-11)10(15)8-12-14(9)18-7-3-6-17-12/h8,11,16H,2-7H2,1H3.
What are the key properties of 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine has a molecular weight of 312.21 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is sourced from PubChem (CID 117497077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).