2-(3-oxo-1H-isoindol-2-yl)propanoate

C11H10NO3- — CID 4178065

IUPAC2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCC(C(=O)[O-])N1Cc2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c1-7(11(14)15)12-6-8-4-2-3-5-9(8)10(12)13/h2-5,7H,6H2,1H3,(H,14,15)/p-1
InChIKeyXBPWPQBDGZFHQI-UHFFFAOYSA-M
MW204.21 g/mol
LogP-0.22
Rot. Bonds2

About 2-(3-oxo-1H-isoindol-2-yl)propanoate

2-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 4178065) has the molecular formula C11H10NO3- and a molecular weight of 204.21 g/mol. Its IUPAC name is 2-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID4178065
Molecular FormulaC11H10NO3-
Molecular Weight204.21 g/mol
Exact Mass204.07
IUPAC Name2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCC(C(=O)[O-])N1Cc2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c1-7(11(14)15)12-6-8-4-2-3-5-9(8)10(12)13/h2-5,7H,6H2,1H3,(H,14,15)/p-1
InChIKeyXBPWPQBDGZFHQI-UHFFFAOYSA-M
XLogP-0.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476
N-(4-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 20906050
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
2-butan-2-yl-3H-isoindol-1-one;ethane
CID 177036147
potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
(2S)-2-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92721994
2-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-3H-isoindol-1-one
CID 20905674
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
N-(5-bromo-2-pyridinyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 20906112
(2S)-N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688866

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)propanoate (CID 4178065) is 2-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for 2-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for 2-(3-oxo-1H-isoindol-2-yl)propanoate is CC(C(=O)[O-])N1Cc2ccccc2C1=O.
What is the InChIKey of 2-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is XBPWPQBDGZFHQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO3/c1-7(11(14)15)12-6-8-4-2-3-5-9(8)10(12)13/h2-5,7H,6H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(3-oxo-1H-isoindol-2-yl)propanoate?
2-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 204.21 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 4178065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).