2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C15H18N2O2 — CID 114512190

IUPAC2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3ccc(N)cc3)C(=O)C2C1
InChIInChI=1S/C15H18N2O2/c1-2-9-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8,16H2,1H3
InChIKeyYMQUXYNWLQCPEV-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.19
Rot. Bonds2

About 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512190) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512190
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3ccc(N)cc3)C(=O)C2C1
InChIInChI=1S/C15H18N2O2/c1-2-9-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8,16H2,1H3
InChIKeyYMQUXYNWLQCPEV-UHFFFAOYSA-N
XLogP2.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512190) is 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(c3ccc(N)cc3)C(=O)C2C1.
What is the InChIKey of 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is YMQUXYNWLQCPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-9-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8,16H2,1H3.
What are the key properties of 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 258.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).