1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione

C17H23NO2 — CID 135298974

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione
SMILESCCC1=CC(=O)N(CCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C17H23NO2/c1-2-13-11-16(19)18(17(13)20)8-4-3-5-14-9-12-6-7-15(14)10-12/h6-7,11-12,14-15H,2-5,8-10H2,1H3
InChIKeyXUFHUXUDOOXUHF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.07
Rot. Bonds6

About 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione

1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione (PubChem CID 135298974) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione
PubChem CID135298974
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione
SMILESCCC1=CC(=O)N(CCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C17H23NO2/c1-2-13-11-16(19)18(17(13)20)8-4-3-5-14-9-12-6-7-15(14)10-12/h6-7,11-12,14-15H,2-5,8-10H2,1H3
InChIKeyXUFHUXUDOOXUHF-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
CID 21431928
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 164875371
1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one
CID 166912506
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 126624459
5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146
5-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068
5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
CID 131731366
5-butylbicyclo[2.2.1]hept-2-ene;5-ethylbicyclo[2.2.1]hept-2-ene
CID 160577628

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione (CID 135298974) is 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione is CCC1=CC(=O)N(CCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione?
The InChIKey is XUFHUXUDOOXUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-13-11-16(19)18(17(13)20)8-4-3-5-14-9-12-6-7-15(14)10-12/h6-7,11-12,14-15H,2-5,8-10H2,1H3.
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione?
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione has a molecular weight of 273.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione is sourced from PubChem (CID 135298974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).