2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide

C13H18N2O4 — CID 42925426

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide
SMILESCCONC(=O)C(C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H18N2O4/c1-3-19-14-11(16)8(2)15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyLYOPDCSAPMLLRI-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.39
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide (PubChem CID 42925426) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide
PubChem CID42925426
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide
SMILESCCONC(=O)C(C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H18N2O4/c1-3-19-14-11(16)8(2)15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyLYOPDCSAPMLLRI-UHFFFAOYSA-N
XLogP0.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide (CID 42925426) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide is CCONC(=O)C(C)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide?
The InChIKey is LYOPDCSAPMLLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-14-11(16)8(2)15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide has a molecular weight of 266.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethoxypropanamide is sourced from PubChem (CID 42925426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).