(3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione

C13H13NO2 — CID 125421492

IUPAC(3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione
SMILESCCN1C(=O)C[C@@H]2C(=O)c3ccccc3[C@H]21
InChIInChI=1S/C13H13NO2/c1-2-14-11(15)7-10-12(14)8-5-3-4-6-9(8)13(10)16/h3-6,10,12H,2,7H2,1H3/t10-,12+/m0/s1
InChIKeyTZAIKMYLAFRQIT-CMPLNLGQSA-N
MW215.25 g/mol
LogP1.79
Rot. Bonds1

About (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione

(3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione (PubChem CID 125421492) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione.

Molecular Properties

Compound Name(3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione
PubChem CID125421492
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione
SMILESCCN1C(=O)C[C@@H]2C(=O)c3ccccc3[C@H]21
InChIInChI=1S/C13H13NO2/c1-2-14-11(15)7-10-12(14)8-5-3-4-6-9(8)13(10)16/h3-6,10,12H,2,7H2,1H3/t10-,12+/m0/s1
InChIKeyTZAIKMYLAFRQIT-CMPLNLGQSA-N
XLogP1.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione?
The IUPAC name of (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione (CID 125421492) is (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione.
What is the SMILES notation for (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione?
The canonical SMILES for (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione is CCN1C(=O)C[C@@H]2C(=O)c3ccccc3[C@H]21.
What is the InChIKey of (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione?
The InChIKey is TZAIKMYLAFRQIT-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-14-11(15)7-10-12(14)8-5-3-4-6-9(8)13(10)16/h3-6,10,12H,2,7H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione?
(3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione has a molecular weight of 215.25 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione is sourced from PubChem (CID 125421492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).