2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine

C13H18ClNO — CID 23339439

IUPAC2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine
SMILESCCC1CCCN1C.Clc1cc2ccc1o2
InChIInChI=1S/C7H15N.C6H3ClO/c1-3-7-5-4-6-8(7)2;7-5-3-4-1-2-6(5)8-4/h7H,3-6H2,1-2H3;1-3H
InChIKeyKERFRKWJCPUPFA-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.01
Rot. Bonds1

About 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine

2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine (PubChem CID 23339439) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine.

Molecular Properties

Compound Name2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine
PubChem CID23339439
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine
SMILESCCC1CCCN1C.Clc1cc2ccc1o2
InChIInChI=1S/C7H15N.C6H3ClO/c1-3-7-5-4-6-8(7)2;7-5-3-4-1-2-6(5)8-4/h7H,3-6H2,1-2H3;1-3H
InChIKeyKERFRKWJCPUPFA-UHFFFAOYSA-N
XLogP4.01
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine?
The IUPAC name of 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine (CID 23339439) is 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine.
What is the SMILES notation for 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine?
The canonical SMILES for 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine is CCC1CCCN1C.Clc1cc2ccc1o2.
What is the InChIKey of 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine?
The InChIKey is KERFRKWJCPUPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C6H3ClO/c1-3-7-5-4-6-8(7)2;7-5-3-4-1-2-6(5)8-4/h7H,3-6H2,1-2H3;1-3H.
What are the key properties of 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine?
2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine has a molecular weight of 239.75 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethyl-1-methylpyrrolidine is sourced from PubChem (CID 23339439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).