1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione

C19H27NO2 — CID 21431928

IUPAC1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCC1CC2C=CC1C2
InChIInChI=1S/C19H27NO2/c21-18-10-11-19(22)20(18)12-6-4-2-1-3-5-7-16-13-15-8-9-17(16)14-15/h8-11,15-17H,1-7,12-14H2
InChIKeyWTUDCLHOYJEVMB-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.85
Rot. Bonds9

About 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione

1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione (PubChem CID 21431928) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
PubChem CID21431928
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCC1CC2C=CC1C2
InChIInChI=1S/C19H27NO2/c21-18-10-11-19(22)20(18)12-6-4-2-1-3-5-7-16-13-15-8-9-17(16)14-15/h8-11,15-17H,1-7,12-14H2
InChIKeyWTUDCLHOYJEVMB-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.85
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-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 164875371
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione
CID 135298974
1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one
CID 166912506
10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068
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
8-(2-bicyclo[2.2.1]hept-5-enyl)octanal
CID 59748238
cesium 10-(2-bicyclo[2.2.1]hept-5-enyl)decanoate
CID 140796846
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 126624459
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)phosphane;1-(methylphosphanylmethyl)pyrrole-2,5-dione
CID 159271930

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione?
The IUPAC name of 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione (CID 21431928) is 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCCCCCC1CC2C=CC1C2.
What is the InChIKey of 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione?
The InChIKey is WTUDCLHOYJEVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c21-18-10-11-19(22)20(18)12-6-4-2-1-3-5-7-16-13-15-8-9-17(16)14-15/h8-11,15-17H,1-7,12-14H2.
What are the key properties of 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione?
1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione has a molecular weight of 301.43 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione is sourced from PubChem (CID 21431928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).