3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid

C12H13NO3 — CID 84724459

IUPAC3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid
SMILESCN1Cc2c(CCC(=O)O)cccc2C1=O
InChIInChI=1S/C12H13NO3/c1-13-7-10-8(5-6-11(14)15)3-2-4-9(10)12(13)16/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyJIVJOXSFYBZBJC-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.29
Rot. Bonds3

About 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid

3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid (PubChem CID 84724459) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid
PubChem CID84724459
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid
SMILESCN1Cc2c(CCC(=O)O)cccc2C1=O
InChIInChI=1S/C12H13NO3/c1-13-7-10-8(5-6-11(14)15)3-2-4-9(10)12(13)16/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyJIVJOXSFYBZBJC-UHFFFAOYSA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid (CID 84724459) is 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid is CN1Cc2c(CCC(=O)O)cccc2C1=O.
What is the InChIKey of 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid?
The InChIKey is JIVJOXSFYBZBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-13-7-10-8(5-6-11(14)15)3-2-4-9(10)12(13)16/h2-4H,5-7H2,1H3,(H,14,15).
What are the key properties of 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid?
3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid is sourced from PubChem (CID 84724459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).