3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane

C15H22N2 — CID 90755035

IUPAC3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane
SMILESCC=c1[nH]cc(C2CN3CCC2CC3)c1=CC
InChIInChI=1S/C15H22N2/c1-3-12-13(9-16-15(12)4-2)14-10-17-7-5-11(14)6-8-17/h3-4,9,11,14,16H,5-8,10H2,1-2H3
InChIKeyBVTKHPLAPXEFQD-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.42
Rot. Bonds1

About 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane

3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 90755035) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane
PubChem CID90755035
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane
SMILESCC=c1[nH]cc(C2CN3CCC2CC3)c1=CC
InChIInChI=1S/C15H22N2/c1-3-12-13(9-16-15(12)4-2)14-10-17-7-5-11(14)6-8-17/h3-4,9,11,14,16H,5-8,10H2,1-2H3
InChIKeyBVTKHPLAPXEFQD-UHFFFAOYSA-N
XLogP1.42
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
CID 90696908
4-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-methylpiperidine
CID 138711192
(2E)-2-[(4E)-4-ethylidene-1-methyl-5-piperidin-4-yl-2-pyridinylidene]ethanamine
CID 138711921
4-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]piperidine;ethane
CID 141970088
4-[[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]methyl]piperidine;ethane
CID 141970100
5-methyl-3-(1-pent-1-en-2-ylpiperidin-4-yl)-5,6-dihydro-1H-indole
CID 144855112
1-methyl-3-[(4Z)-5-methylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]piperidine
CID 169973009
CID 10495849
CID 10495849
CID 10575973
CID 10575973
CID 10695304
CID 10695304
4-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]piperidine
CID 141970089
4-[(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-3-yl]piperidine
CID 141970097

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane (CID 90755035) is 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane is CC=c1[nH]cc(C2CN3CCC2CC3)c1=CC.
What is the InChIKey of 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is BVTKHPLAPXEFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-3-12-13(9-16-15(12)4-2)14-10-17-7-5-11(14)6-8-17/h3-4,9,11,14,16H,5-8,10H2,1-2H3.
What are the key properties of 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane?
3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 230.36 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 90755035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).