1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone

C15H19NO — CID 146373520

IUPAC1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone
SMILESC=CC1C(C(C)=O)=C(C2=CC=CCC2)NC1C
InChIInChI=1S/C15H19NO/c1-4-13-10(2)16-15(14(13)11(3)17)12-8-6-5-7-9-12/h4-6,8,10,13,16H,1,7,9H2,2-3H3
InChIKeyRXDBNGMWHNJTGW-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.90
Rot. Bonds3

About 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone

1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone (PubChem CID 146373520) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone
PubChem CID146373520
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone
SMILESC=CC1C(C(C)=O)=C(C2=CC=CCC2)NC1C
InChIInChI=1S/C15H19NO/c1-4-13-10(2)16-15(14(13)11(3)17)12-8-6-5-7-9-12/h4-6,8,10,13,16H,1,7,9H2,2-3H3
InChIKeyRXDBNGMWHNJTGW-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone?
The IUPAC name of 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone (CID 146373520) is 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone.
What is the SMILES notation for 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone?
The canonical SMILES for 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone is C=CC1C(C(C)=O)=C(C2=CC=CCC2)NC1C.
What is the InChIKey of 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone?
The InChIKey is RXDBNGMWHNJTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-4-13-10(2)16-15(14(13)11(3)17)12-8-6-5-7-9-12/h4-6,8,10,13,16H,1,7,9H2,2-3H3.
What are the key properties of 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone?
1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone has a molecular weight of 229.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexa-1,3-dien-1-yl-3-ethenyl-2-methyl-2,3-dihydro-1H-pyrrol-4-yl)ethanone is sourced from PubChem (CID 146373520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).