3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

C12H15NO — CID 10631505

IUPAC3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESCc1ccoc1C1=CN2CCC1CC2
InChIInChI=1S/C12H15NO/c1-9-4-7-14-12(9)11-8-13-5-2-10(11)3-6-13/h4,7-8,10H,2-3,5-6H2,1H3
InChIKeyOTRATODOMCPGQI-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.65
Rot. Bonds1

About 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 10631505) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID10631505
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESCc1ccoc1C1=CN2CCC1CC2
InChIInChI=1S/C12H15NO/c1-9-4-7-14-12(9)11-8-13-5-2-10(11)3-6-13/h4,7-8,10H,2-3,5-6H2,1H3
InChIKeyOTRATODOMCPGQI-UHFFFAOYSA-N
XLogP2.65
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (CID 10631505) is 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is Cc1ccoc1C1=CN2CCC1CC2.
What is the InChIKey of 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is OTRATODOMCPGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-4-7-14-12(9)11-8-13-5-2-10(11)3-6-13/h4,7-8,10H,2-3,5-6H2,1H3.
What are the key properties of 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 189.26 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10631505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).