2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid

C11H9NO4 — CID 703431

IUPAC2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyKKSJTNGNALMJSN-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.68
Rot. Bonds2

About 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid

2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid (PubChem CID 703431) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid
PubChem CID703431
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyKKSJTNGNALMJSN-UHFFFAOYSA-N
XLogP0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid?
The IUPAC name of 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid (CID 703431) is 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid is Cc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O.
What is the InChIKey of 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid?
The InChIKey is KKSJTNGNALMJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid?
2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid has a molecular weight of 219.20 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid is sourced from PubChem (CID 703431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).