1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione

C19H27NO2 — CID 66601699

IUPAC1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C19H27NO2/c1-13-14(2)19(22)20(18(13)21)10-6-4-3-5-7-16-11-15-8-9-17(16)12-15/h8-9,15-17H,3-7,10-12H2,1-2H3
InChIKeyIJWCNIZYIKMAET-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.85
Rot. Bonds7

About 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione

1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 66601699) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID66601699
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C19H27NO2/c1-13-14(2)19(22)20(18(13)21)10-6-4-3-5-7-16-11-15-8-9-17(16)12-15/h8-9,15-17H,3-7,10-12H2,1-2H3
InChIKeyIJWCNIZYIKMAET-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrrole-2,5-dione
CID 11651358
(1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide
CID 135068523
1-[2-(3-Ethyl-2-bicyclo[2.2.1]hept-5-enyl)ethyl]pyrrole-2,5-dione
CID 20314829
1-[8-(3-Ethyl-2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
CID 20314830
1-[10-(3-Methyl-2-bicyclo[2.2.1]hept-5-enyl)decyl]pyrrole-2,5-dione
CID 20314832
1-[11-(3-Butyl-2-bicyclo[2.2.1]hept-5-enyl)undecyl]pyrrole-2,5-dione
CID 20314833
1-[3-(3-Propyl-2-bicyclo[2.2.1]hept-5-enyl)propyl]pyrrole-2,5-dione
CID 20314834
1-[3-(2-Bicyclo[2.2.1]hept-5-enyl)propyl]pyrrole-2,5-dione
CID 20314836
1-(2-Bicyclo[2.2.1]hept-5-enylmethyl)pyrrole-2,5-dione
CID 20314843
1-[(3-Octadecyl-2-bicyclo[2.2.1]hept-5-enyl)methyl]pyrrole-2,5-dione
CID 20314844
1-[(3-Hexyl-2-bicyclo[2.2.1]hept-5-enyl)methyl]pyrrole-2,5-dione
CID 20314852
1-[(6-Ethyl-1-bicyclo[2.2.1]hept-2-enyl)methyl]pyrrole-2,5-dione
CID 20314859

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione (CID 66601699) is 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CCCCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is IJWCNIZYIKMAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-13-14(2)19(22)20(18(13)21)10-6-4-3-5-7-16-11-15-8-9-17(16)12-15/h8-9,15-17H,3-7,10-12H2,1-2H3.
What are the key properties of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione?
1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 301.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 66601699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).