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

C17H23NO2 — CID 66601700

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C17H23NO2/c1-11-12(2)17(20)18(16(11)19)8-4-3-5-14-9-13-6-7-15(14)10-13/h6-7,13-15H,3-5,8-10H2,1-2H3
InChIKeyPEALEMBUUUVDRP-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.07
Rot. Bonds5

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

1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 66601700) 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]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID66601700
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C17H23NO2/c1-11-12(2)17(20)18(16(11)19)8-4-3-5-14-9-13-6-7-15(14)10-13/h6-7,13-15H,3-5,8-10H2,1-2H3
InChIKeyPEALEMBUUUVDRP-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione (CID 66601700) is 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is PEALEMBUUUVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11-12(2)17(20)18(16(11)19)8-4-3-5-14-9-13-6-7-15(14)10-13/h6-7,13-15H,3-5,8-10H2,1-2H3.
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione?
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 273.38 g/mol, XLogP of 3.07, 5 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]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 66601700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).