methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate

C13H12N2O5 — CID 788869

IUPACmethyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12N2O5/c1-20-11(17)7-6-10(16)14-15-12(18)8-4-2-3-5-9(8)13(15)19/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeySUAXSJAOAHNICU-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.27
Rot. Bonds4

About methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate

methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate (PubChem CID 788869) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate
PubChem CID788869
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namemethyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12N2O5/c1-20-11(17)7-6-10(16)14-15-12(18)8-4-2-3-5-9(8)13(15)19/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeySUAXSJAOAHNICU-UHFFFAOYSA-N
XLogP0.27
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 ≤ 50.27
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 methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate (CID 788869) is methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate?
The InChIKey is SUAXSJAOAHNICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-20-11(17)7-6-10(16)14-15-12(18)8-4-2-3-5-9(8)13(15)19/h2-5H,6-7H2,1H3,(H,14,16).
What are the key properties of methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate?
methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate has a molecular weight of 276.25 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 788869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).