2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine

C12H16BrNO — CID 23339538

IUPAC2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine
SMILESBrc1cc2ccc1o2.CCC1CCCN1
InChIInChI=1S/C6H3BrO.C6H13N/c7-5-3-4-1-2-6(5)8-4;1-2-6-4-3-5-7-6/h1-3H;6-7H,2-5H2,1H3
InChIKeyWSRPFICRSBGJJQ-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.78
Rot. Bonds1

About 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine

2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine (PubChem CID 23339538) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine.

Molecular Properties

Compound Name2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine
PubChem CID23339538
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine
SMILESBrc1cc2ccc1o2.CCC1CCCN1
InChIInChI=1S/C6H3BrO.C6H13N/c7-5-3-4-1-2-6(5)8-4;1-2-6-4-3-5-7-6/h1-3H;6-7H,2-5H2,1H3
InChIKeyWSRPFICRSBGJJQ-UHFFFAOYSA-N
XLogP3.78
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentyloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine
CID 23339514
2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 23339515
ethane;(2R)-2-ethylpyrrolidine;molecular hydrogen;hydrofluoride
CID 178147337
2-ethylpiperidine;hydrobromide
CID 131717239
2-ethylpiperidine;6-oxabicyclo[3.1.1]hepta-1(7),2,4-trien-7-ol
CID 23339553
2-[(2-bromo-3,6-dimethylphenyl)methyl]pyrrolidine
CID 84808311
2-[(5-bromo-2-ethylphenyl)methyl]pyrrolidine
CID 84808304
2-bromo-5-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117428488
N-methyl-1-pyrrolidin-2-ylmethanamine;molecular hydrogen
CID 153348528
8-ethyl-1,7-diazacyclopentadecane
CID 123357765
3-bromo-1-methyl-6-(pyrrolidin-2-ylmethyl)indole
CID 117473095
2-[(4-bromo-1-benzofuran-2-yl)methyl]piperidine
CID 23146342

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine?
The IUPAC name of 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine (CID 23339538) is 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine.
What is the SMILES notation for 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine?
The canonical SMILES for 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine is Brc1cc2ccc1o2.CCC1CCCN1.
What is the InChIKey of 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine?
The InChIKey is WSRPFICRSBGJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrO.C6H13N/c7-5-3-4-1-2-6(5)8-4;1-2-6-4-3-5-7-6/h1-3H;6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine?
2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine has a molecular weight of 270.17 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine is sourced from PubChem (CID 23339538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).