2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione

C12H10N2O3 — CID 142150607

IUPAC2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione
SMILES[H]/N=C/C(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10N2O3/c1-7(10(15)6-13)14-11(16)8-4-2-3-5-9(8)12(14)17/h2-7,13H,1H3/b13-6+
InChIKeyNEDICAWGBBFSGT-AWNIVKPZSA-N
MW230.22 g/mol
LogP0.89
Rot. Bonds3

About 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione

2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione (PubChem CID 142150607) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione
PubChem CID142150607
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione
SMILES[H]/N=C/C(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10N2O3/c1-7(10(15)6-13)14-11(16)8-4-2-3-5-9(8)12(14)17/h2-7,13H,1H3/b13-6+
InChIKeyNEDICAWGBBFSGT-AWNIVKPZSA-N
XLogP0.89
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
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
2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione
CID 58597425
ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 693846
(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

Frequently Asked Questions

What is the IUPAC name of 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione (CID 142150607) is 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione is [H]/N=C/C(=O)C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione?
The InChIKey is NEDICAWGBBFSGT-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-7(10(15)6-13)14-11(16)8-4-2-3-5-9(8)12(14)17/h2-7,13H,1H3/b13-6+.
What are the key properties of 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione?
2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione has a molecular weight of 230.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 142150607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).