2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione

C12H11NO3 — CID 12910747

IUPAC2-(3-oxobutan-2-yl)isoindole-1,3-dione
SMILESCC(C(=O)C)N1C(=O)C2=CC=CC=C2C1=O
InChIInChI=1S/C12H11NO3/c1-7(8(2)14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-7H,1-2H3
InChIKeyNKPDEEQLUDNJPD-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.50
Rot. Bonds2

About 2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione

2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione (PubChem CID 12910747) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(3-oxobutan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione
PubChem CID12910747
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(3-oxobutan-2-yl)isoindole-1,3-dione
SMILESCC(C(=O)C)N1C(=O)C2=CC=CC=C2C1=O
InChIInChI=1S/C12H11NO3/c1-7(8(2)14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-7H,1-2H3
InChIKeyNKPDEEQLUDNJPD-UHFFFAOYSA-N
XLogP1.50
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity326

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione?
The IUPAC name of 2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione (CID 12910747) is 2-(3-oxobutan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione?
The canonical SMILES for 2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione is CC(C(=O)C)N1C(=O)C2=CC=CC=C2C1=O.
What is the InChIKey of 2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione?
The InChIKey is NKPDEEQLUDNJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7(8(2)14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-7H,1-2H3.
What are the key properties of 2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione?
2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione has a molecular weight of 217.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-Oxobutan-2-yl)-1H-isoindole-1,3(2H)-dione is sourced from PubChem (CID 12910747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).