2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid

C12H11NO4 — CID 69019514

IUPAC2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2c1C(=O)N(C)C2=O
InChIInChI=1S/C12H11NO4/c1-6(12(16)17)7-4-3-5-8-9(7)11(15)13(2)10(8)14/h3-6H,1-2H3,(H,16,17)
InChIKeyIFWDYLVXXZDTQO-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.10
Rot. Bonds2

About 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid

2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid (PubChem CID 69019514) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid
PubChem CID69019514
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2c1C(=O)N(C)C2=O
InChIInChI=1S/C12H11NO4/c1-6(12(16)17)7-4-3-5-8-9(7)11(15)13(2)10(8)14/h3-6H,1-2H3,(H,16,17)
InChIKeyIFWDYLVXXZDTQO-UHFFFAOYSA-N
XLogP1.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.10
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-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid?
The IUPAC name of 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid (CID 69019514) is 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid.
What is the SMILES notation for 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid?
The canonical SMILES for 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid is CC(C(=O)O)c1cccc2c1C(=O)N(C)C2=O.
What is the InChIKey of 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid?
The InChIKey is IFWDYLVXXZDTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-6(12(16)17)7-4-3-5-8-9(7)11(15)13(2)10(8)14/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid?
2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxoisoindol-4-yl)propanoic acid is sourced from PubChem (CID 69019514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).