1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone

C13H19NO — CID 143036569

IUPAC1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CCC(C2=CCCC=C2)N1C
InChIInChI=1S/C13H19NO/c1-10(15)12-8-9-13(14(12)2)11-6-4-3-5-7-11/h4,6-7,12-13H,3,5,8-9H2,1-2H3
InChIKeyZVYMLJMAACAJAG-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.31
Rot. Bonds2

About 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone

1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone (PubChem CID 143036569) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone
PubChem CID143036569
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CCC(C2=CCCC=C2)N1C
InChIInChI=1S/C13H19NO/c1-10(15)12-8-9-13(14(12)2)11-6-4-3-5-7-11/h4,6-7,12-13H,3,5,8-9H2,1-2H3
InChIKeyZVYMLJMAACAJAG-UHFFFAOYSA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(Cyclohexen-1-yl)-1-(dimethylamino)propan-2-one
CID 69048522
1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one
CID 71018216
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CID 89953278
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CID 129172060
1-(1-Azabicyclo[2.2.1]hept-3-en-7-yl)ethanone
CID 139648211
1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone
CID 142147242
7-methyl-3,5,8,8a-tetrahydro-1H-indolizin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone?
The IUPAC name of 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone (CID 143036569) is 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone?
The canonical SMILES for 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone is CC(=O)C1CCC(C2=CCCC=C2)N1C.
What is the InChIKey of 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone?
The InChIKey is ZVYMLJMAACAJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(15)12-8-9-13(14(12)2)11-6-4-3-5-7-11/h4,6-7,12-13H,3,5,8-9H2,1-2H3.
What are the key properties of 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone?
1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone has a molecular weight of 205.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 143036569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).