2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one

C12H20NO+ — CID 23264858

IUPAC2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one
SMILESCC[N+]1(C2=CCCCC2=O)CCCC1
InChIInChI=1S/C12H20NO/c1-2-13(9-5-6-10-13)11-7-3-4-8-12(11)14/h7H,2-6,8-10H2,1H3/q+1
InChIKeyIHSBYKYRIXMREG-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.25
Rot. Bonds2

About 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one

2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one (PubChem CID 23264858) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one
PubChem CID23264858
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one
SMILESCC[N+]1(C2=CCCCC2=O)CCCC1
InChIInChI=1S/C12H20NO/c1-2-13(9-5-6-10-13)11-7-3-4-8-12(11)14/h7H,2-6,8-10H2,1H3/q+1
InChIKeyIHSBYKYRIXMREG-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-Pyrrolidinyl)-2-cyclopenten-1-one
CID 6429123
5-Methyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
CID 9834050
3-Methyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
CID 18185989
3-(Pyrrolidin-1-yl)cyclohex-2-en-1-one
CID 273496
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
CID 18185987
Tetrahydroindolizinone
CID 20192845
2-(Diethylamino)cyclohex-2-en-1-one
CID 85610106
2-(Piperidin-1-yl)cyclohex-2-en-1-one
CID 12369519
3-(Diethylamino)cyclohex-2-en-1-one
CID 70555528
3-(Dibutylamino)cyclohex-2-en-1-one
CID 71394806
2-(Butylamino)cyclohex-2-en-1-one
CID 14641316
Lnpbcwqzkuanbh-uhfffaoysa-
CID 23264560

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one (CID 23264858) is 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one is CC[N+]1(C2=CCCCC2=O)CCCC1.
What is the InChIKey of 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one?
The InChIKey is IHSBYKYRIXMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO/c1-2-13(9-5-6-10-13)11-7-3-4-8-12(11)14/h7H,2-6,8-10H2,1H3/q+1.
What are the key properties of 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one?
2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one has a molecular weight of 194.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrrolidin-1-ium-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 23264858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).