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

C12H9NO5 — CID 11831747

IUPACmethyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9NO5/c1-18-12(17)9(14)6-13-10(15)7-4-2-3-5-8(7)11(13)16/h2-5H,6H2,1H3
InChIKeyCRFRUUGFDCLUOV-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.02
Rot. Bonds3

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

methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate (PubChem CID 11831747) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate
PubChem CID11831747
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Namemethyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9NO5/c1-18-12(17)9(14)6-13-10(15)7-4-2-3-5-8(7)11(13)16/h2-5H,6H2,1H3
InChIKeyCRFRUUGFDCLUOV-UHFFFAOYSA-N
XLogP0.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate?
The IUPAC name of methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate (CID 11831747) is methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate is COC(=O)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate?
The InChIKey is CRFRUUGFDCLUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-18-12(17)9(14)6-13-10(15)7-4-2-3-5-8(7)11(13)16/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate?
methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate has a molecular weight of 247.21 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate is sourced from PubChem (CID 11831747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).