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

C18H25NO2 — CID 135209847

IUPAC1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C18H25NO2/c1-12-13(2)18(21)19(17(12)20)9-5-3-4-6-15-10-14-7-8-16(15)11-14/h7-8,14-16H,3-6,9-11H2,1-2H3
InChIKeyKIIKLDZUCMRPEF-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.46
Rot. Bonds6

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

1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 135209847) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID135209847
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C18H25NO2/c1-12-13(2)18(21)19(17(12)20)9-5-3-4-6-15-10-14-7-8-16(15)11-14/h7-8,14-16H,3-6,9-11H2,1-2H3
InChIKeyKIIKLDZUCMRPEF-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione (CID 135209847) is 1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CCCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is KIIKLDZUCMRPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-13(2)18(21)19(17(12)20)9-5-3-4-6-15-10-14-7-8-16(15)11-14/h7-8,14-16H,3-6,9-11H2,1-2H3.
What are the key properties of 1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione?
1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 287.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 135209847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).