2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one

C12H13NO3 — CID 123571476

IUPAC2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
SMILESCC(C(=O)CO)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H13NO3/c1-8(11(15)7-14)13-6-9-4-2-3-5-10(9)12(13)16/h2-5,8,14H,6-7H2,1H3
InChIKeyMZMYLWXJAUTXLZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.59
Rot. Bonds3

About 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one

2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one (PubChem CID 123571476) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
PubChem CID123571476
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
SMILESCC(C(=O)CO)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H13NO3/c1-8(11(15)7-14)13-6-9-4-2-3-5-10(9)12(13)16/h2-5,8,14H,6-7H2,1H3
InChIKeyMZMYLWXJAUTXLZ-UHFFFAOYSA-N
XLogP0.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
N-(4-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 20906050
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-butan-2-yl-3H-isoindol-1-one;ethane
CID 177036147
(2R)-N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688940
2-(3-oxopentan-2-yl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526095
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
(2S)-2-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92721994
(2S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 129490780
(2S)-N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688866
(2R)-N-(3,5-dichlorophenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 40559094

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one (CID 123571476) is 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one is CC(C(=O)CO)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one?
The InChIKey is MZMYLWXJAUTXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(11(15)7-14)13-6-9-4-2-3-5-10(9)12(13)16/h2-5,8,14H,6-7H2,1H3.
What are the key properties of 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one?
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one has a molecular weight of 219.24 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 123571476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).