(2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C16H12N2O6 — CID 2086587

IUPAC(2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C16H12N2O6/c17-13(19)8-24-16(22)9-3-4-11-12(6-9)15(21)18(14(11)20)7-10-2-1-5-23-10/h1-6H,7-8H2,(H2,17,19)
InChIKeyNZIBKHQMEOSPDB-UHFFFAOYSA-N
MW328.28 g/mol
LogP0.72
Rot. Bonds5

About (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

(2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2086587) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2086587
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Name(2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C16H12N2O6/c17-13(19)8-24-16(22)9-3-4-11-12(6-9)15(21)18(14(11)20)7-10-2-1-5-23-10/h1-6H,7-8H2,(H2,17,19)
InChIKeyNZIBKHQMEOSPDB-UHFFFAOYSA-N
XLogP0.72
TPSA119.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 2086587) is (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NZIBKHQMEOSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c17-13(19)8-24-16(22)9-3-4-11-12(6-9)15(21)18(14(11)20)7-10-2-1-5-23-10/h1-6H,7-8H2,(H2,17,19).
What are the key properties of (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
(2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 328.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2086587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).