1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one

C15H21NO — CID 155351259

IUPAC1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(=O)N(CCC2CC3C=CC2C3)C1
InChIInChI=1S/C15H21NO/c1-10-9-16(15(17)11(10)2)6-5-14-8-12-3-4-13(14)7-12/h3-4,12-14H,5-9H2,1-2H3
InChIKeyPFDGUUSGRHPYEM-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.77
Rot. Bonds3

About 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one

1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 155351259) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID155351259
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(=O)N(CCC2CC3C=CC2C3)C1
InChIInChI=1S/C15H21NO/c1-10-9-16(15(17)11(10)2)6-5-14-8-12-3-4-13(14)7-12/h3-4,12-14H,5-9H2,1-2H3
InChIKeyPFDGUUSGRHPYEM-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 126624459
1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one
CID 166912506
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione
CID 118400317
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 164875371
3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile
CID 22336686
1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
CID 21431928
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione
CID 135298974
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanamine
CID 98147464
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
CID 131731366

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one (CID 155351259) is 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one is CC1=C(C)C(=O)N(CCC2CC3C=CC2C3)C1.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is PFDGUUSGRHPYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-10-9-16(15(17)11(10)2)6-5-14-8-12-3-4-13(14)7-12/h3-4,12-14H,5-9H2,1-2H3.
What are the key properties of 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one?
1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 231.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 155351259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).