(2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid

C12H11NO5 — CID 1473530

IUPAC(2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H11NO5/c14-10(15)5-9(12(17)18)13-6-7-3-1-2-4-8(7)11(13)16/h1-4,9H,5-6H2,(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyARQVQTROBUYMIT-VIFPVBQESA-N
MW249.22 g/mol
LogP0.57
Rot. Bonds4

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

(2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid (PubChem CID 1473530) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid
PubChem CID1473530
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H11NO5/c14-10(15)5-9(12(17)18)13-6-7-3-1-2-4-8(7)11(13)16/h1-4,9H,5-6H2,(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyARQVQTROBUYMIT-VIFPVBQESA-N
XLogP0.57
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid?
The IUPAC name of (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid (CID 1473530) is (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid.
What is the SMILES notation for (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid?
The canonical SMILES for (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid is O=C(O)C[C@@H](C(=O)O)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid?
The InChIKey is ARQVQTROBUYMIT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11NO5/c14-10(15)5-9(12(17)18)13-6-7-3-1-2-4-8(7)11(13)16/h1-4,9H,5-6H2,(H,14,15)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid?
(2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid has a molecular weight of 249.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxo-1H-isoindol-2-yl)butanedioic acid is sourced from PubChem (CID 1473530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).