1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone

C14H19NO — CID 143089476

IUPAC1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone
SMILESCC(=O)C1C(C2=CC=CCC=C2)CCN1C
InChIInChI=1S/C14H19NO/c1-11(16)14-13(9-10-15(14)2)12-7-5-3-4-6-8-12/h3,5-8,13-14H,4,9-10H2,1-2H3
InChIKeyHESDXADOGYHORF-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.34
Rot. Bonds2

About 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone

1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone (PubChem CID 143089476) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone
PubChem CID143089476
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone
SMILESCC(=O)C1C(C2=CC=CCC=C2)CCN1C
InChIInChI=1S/C14H19NO/c1-11(16)14-13(9-10-15(14)2)12-7-5-3-4-6-8-12/h3,5-8,13-14H,4,9-10H2,1-2H3
InChIKeyHESDXADOGYHORF-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,2Z)-3-methyl-2-[[(2R)-2-methylpyrrolidin-1-yl]methylidene]cyclopent-3-en-1-yl]propan-2-one
CID 134964200
1-(2-Pyrrolidin-1-ylcyclohex-3-en-1-yl)ethanone
CID 134980510
(5r)5-Methyl-6-((z)-1,2,3,8a-tetrahydroindolizin-6(5h)ylidene)-2-hexanone
CID 156025313
(R,Z)-5-Methyl-6-((S)-1,2,3,8a-tetrahydroindolizin-6(5H)-ylidene)hexan-2-one
CID 91723874
1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 58605246
1-(1-Methyl-3-prop-2-enylpyrrolidin-2-yl)ethanone
CID 58850045
1-(3-Ethenyl-1-methylpyrrolidin-2-yl)ethanone
CID 68267196
1-(1-Ethyl-3-prop-2-enylpyrrolidin-2-yl)propan-1-one
CID 68300069
1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone
CID 70335742
1-[2-(7-Methyl-1lambda3-iodacyclohepta-3,5,7-trien-4-yl)-1lambda3-iodacyclopent-5-en-2-yl]-2-pyrrolidin-1-ylethanone
CID 88284704
1-(2-Methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone
CID 89047998
(3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone?
The IUPAC name of 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone (CID 143089476) is 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone?
The canonical SMILES for 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone is CC(=O)C1C(C2=CC=CCC=C2)CCN1C.
What is the InChIKey of 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone?
The InChIKey is HESDXADOGYHORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11(16)14-13(9-10-15(14)2)12-7-5-3-4-6-8-12/h3,5-8,13-14H,4,9-10H2,1-2H3.
What are the key properties of 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone?
1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone has a molecular weight of 217.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 143089476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).