2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione

C19H13NO4 — CID 59938130

IUPAC2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13NO4/c21-16-11-5-1-2-6-12(11)17(22)15(16)9-10-20-18(23)13-7-3-4-8-14(13)19(20)24/h1-8,15H,9-10H2
InChIKeyRNHHRLNMONOFRG-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.37
Rot. Bonds3

About 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione

2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 59938130) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
PubChem CID59938130
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13NO4/c21-16-11-5-1-2-6-12(11)17(22)15(16)9-10-20-18(23)13-7-3-4-8-14(13)19(20)24/h1-8,15H,9-10H2
InChIKeyRNHHRLNMONOFRG-UHFFFAOYSA-N
XLogP2.37
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione (CID 59938130) is 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)C1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is RNHHRLNMONOFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c21-16-11-5-1-2-6-12(11)17(22)15(16)9-10-20-18(23)13-7-3-4-8-14(13)19(20)24/h1-8,15H,9-10H2.
What are the key properties of 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 319.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 59938130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).