2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane

C22H31NO2 — CID 145010765

IUPAC2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
SMILESC=CC1CC(C=C)C2C(=O)N(Cc3ccccc3)C(=O)C12.CC.CC
InChIInChI=1S/C18H19NO2.2C2H6/c1-3-13-10-14(4-2)16-15(13)17(20)19(18(16)21)11-12-8-6-5-7-9-12;2*1-2/h3-9,13-16H,1-2,10-11H2;2*1-2H3
InChIKeyCSLJQORDDGRJDJ-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.85
Rot. Bonds4

About 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane

2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane (PubChem CID 145010765) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane.

Molecular Properties

Compound Name2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
PubChem CID145010765
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
SMILESC=CC1CC(C=C)C2C(=O)N(Cc3ccccc3)C(=O)C12.CC.CC
InChIInChI=1S/C18H19NO2.2C2H6/c1-3-13-10-14(4-2)16-15(13)17(20)19(18(16)21)11-12-8-6-5-7-9-12;2*1-2/h3-9,13-16H,1-2,10-11H2;2*1-2H3
InChIKeyCSLJQORDDGRJDJ-UHFFFAOYSA-N
XLogP4.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 99720507
(1R,2S,6S,7R,8S,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129447940
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
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(3S,4S)-1-benzyl-3-(2-chloroprop-2-enyl)-4-prop-2-enylpyrrolidine-2,5-dione
CID 10881235
(1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione
CID 134956368
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(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate
CID 58350463

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane?
The IUPAC name of 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane (CID 145010765) is 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane.
What is the SMILES notation for 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane?
The canonical SMILES for 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane is C=CC1CC(C=C)C2C(=O)N(Cc3ccccc3)C(=O)C12.CC.CC.
What is the InChIKey of 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane?
The InChIKey is CSLJQORDDGRJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.2C2H6/c1-3-13-10-14(4-2)16-15(13)17(20)19(18(16)21)11-12-8-6-5-7-9-12;2*1-2/h3-9,13-16H,1-2,10-11H2;2*1-2H3.
What are the key properties of 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane?
2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane has a molecular weight of 341.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane is sourced from PubChem (CID 145010765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).