ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate

C14H13NO5 — CID 701239

IUPACethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-2-20-12(17)7-9(16)8-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6H,2,7-8H2,1H3
InChIKeyCWDUXGINCDZFAQ-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.80
Rot. Bonds5

About ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate

ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate (PubChem CID 701239) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate
PubChem CID701239
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Nameethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-2-20-12(17)7-9(16)8-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6H,2,7-8H2,1H3
InChIKeyCWDUXGINCDZFAQ-UHFFFAOYSA-N
XLogP0.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate (CID 701239) is ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate?
The InChIKey is CWDUXGINCDZFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-20-12(17)7-9(16)8-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate?
ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate has a molecular weight of 275.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 701239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).