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

C18H25NO2 — CID 90074041

IUPAC1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C18H25NO2/c1-13-10-17(20)19(18(13)21)9-5-3-2-4-6-15-11-14-7-8-16(15)12-14/h7-8,10,14-16H,2-6,9,11-12H2,1H3
InChIKeyIVNXMCQTIXTSNF-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.46
Rot. Bonds7

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

1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione (PubChem CID 90074041) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione
PubChem CID90074041
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C18H25NO2/c1-13-10-17(20)19(18(13)21)9-5-3-2-4-6-15-11-14-7-8-16(15)12-14/h7-8,10,14-16H,2-6,9,11-12H2,1H3
InChIKeyIVNXMCQTIXTSNF-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.46
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-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione (CID 90074041) is 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCCCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione?
The InChIKey is IVNXMCQTIXTSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13-10-17(20)19(18(13)21)9-5-3-2-4-6-15-11-14-7-8-16(15)12-14/h7-8,10,14-16H,2-6,9,11-12H2,1H3.
What are the key properties of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione?
1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3-methylpyrrole-2,5-dione has a molecular weight of 287.40 g/mol, XLogP of 3.46, 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-methylpyrrole-2,5-dione is sourced from PubChem (CID 90074041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).