(1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate

C13H12N2O5 — CID 660947

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12N2O5/c1-8(16)14-6-11(17)20-7-15-12(18)9-4-2-3-5-10(9)13(15)19/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyHJLAJRALGQJFLC-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.08
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate

(1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate (PubChem CID 660947) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate
PubChem CID660947
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12N2O5/c1-8(16)14-6-11(17)20-7-15-12(18)9-4-2-3-5-10(9)13(15)19/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyHJLAJRALGQJFLC-UHFFFAOYSA-N
XLogP-0.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate (CID 660947) is (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate is CC(=O)NCC(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate?
The InChIKey is HJLAJRALGQJFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-8(16)14-6-11(17)20-7-15-12(18)9-4-2-3-5-10(9)13(15)19/h2-5H,6-7H2,1H3,(H,14,16).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate?
(1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate has a molecular weight of 276.25 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoacetate is sourced from PubChem (CID 660947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).