methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate

C13H11NO6 — CID 728700

IUPACmethyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)CN1C(=O)c2ccc(C(=O)OC)cc2C1=O
InChIInChI=1S/C13H11NO6/c1-19-10(15)6-14-11(16)8-4-3-7(13(18)20-2)5-9(8)12(14)17/h3-5H,6H2,1-2H3
InChIKeyRKBOORVKPMUCLS-UHFFFAOYSA-N
MW277.23 g/mol
LogP0.24
Rot. Bonds3

About methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate

methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 728700) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID728700
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Namemethyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)CN1C(=O)c2ccc(C(=O)OC)cc2C1=O
InChIInChI=1S/C13H11NO6/c1-19-10(15)6-14-11(16)8-4-3-7(13(18)20-2)5-9(8)12(14)17/h3-5H,6H2,1-2H3
InChIKeyRKBOORVKPMUCLS-UHFFFAOYSA-N
XLogP0.24
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 50.24
H-Bond Donors ≤ 50
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 methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate (CID 728700) is methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate is COC(=O)CN1C(=O)c2ccc(C(=O)OC)cc2C1=O.
What is the InChIKey of methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is RKBOORVKPMUCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-19-10(15)6-14-11(16)8-4-3-7(13(18)20-2)5-9(8)12(14)17/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate?
methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 277.23 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-2-oxoethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 728700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).