2-(3-oxobutan-2-yl)isoindole-1,3-dione

C12H11NO3 — CID 12910747

IUPAC2-(3-oxobutan-2-yl)isoindole-1,3-dione
SMILESCC(=O)C(C)N1C(=O)c2ccccc2C1=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
LogP1.26
Rot. Bonds2

About 2-(3-oxobutan-2-yl)isoindole-1,3-dione

2-(3-oxobutan-2-yl)isoindole-1,3-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)isoindole-1,3-dione
PubChem CID12910747
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(3-oxobutan-2-yl)isoindole-1,3-dione
SMILESCC(=O)C(C)N1C(=O)c2ccccc2C1=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
XLogP1.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-oxobutan-2-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione
CID 18704328
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
CID 833261
N-[1-(1,3-dioxoisoindol-2-yl)ethyl]acetamide
CID 70491121
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-methoxy-N-methylpropanamide
CID 15518686
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
(2R)-2-(1,3-dioxoisoindol-2-yl)-N,N-bis(2-methylpropyl)propanamide
CID 7297635

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutan-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-oxobutan-2-yl)isoindole-1,3-dione (CID 12910747) is 2-(3-oxobutan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-oxobutan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-oxobutan-2-yl)isoindole-1,3-dione is CC(=O)C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-oxobutan-2-yl)isoindole-1,3-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)isoindole-1,3-dione?
2-(3-oxobutan-2-yl)isoindole-1,3-dione has a molecular weight of 217.22 g/mol, XLogP of 1.26, 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)isoindole-1,3-dione is sourced from PubChem (CID 12910747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).