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

C11H11NO3 — CID 648461

IUPAC3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1Cc2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
InChIKeyQMNYVASLMSOSFP-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.12
Rot. Bonds3

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

3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 648461) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID648461
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1Cc2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
InChIKeyQMNYVASLMSOSFP-UHFFFAOYSA-N
XLogP1.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 648461) is 3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CCN1Cc2ccccc2C1=O.
What is the InChIKey of 3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is QMNYVASLMSOSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14).
What are the key properties of 3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 648461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).