ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate

C15H15NO5 — CID 10924265

IUPACethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
SMILESCCOC(=O)CCC(=O)[13CH2][15N]1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO5/c1-2-21-13(18)8-7-10(17)9-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6H,2,7-9H2,1H3/i9+1,16+1
InChIKeyDSMRLLZTFBZEAN-QZZXWHIHSA-N
MW291.27 g/mol
LogP1.20
Rot. Bonds6

About ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate

ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate (PubChem CID 10924265) has the molecular formula C15H15NO5 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate.

Molecular Properties

Compound Nameethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
PubChem CID10924265
Molecular FormulaC15H15NO5
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Nameethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
SMILESCCOC(=O)CCC(=O)[13CH2][15N]1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO5/c1-2-21-13(18)8-7-10(17)9-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6H,2,7-9H2,1H3/i9+1,16+1
InChIKeyDSMRLLZTFBZEAN-QZZXWHIHSA-N
XLogP1.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2,3-dioxoindol-1-yl)-4-oxopentanoate
CID 103484663
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
CID 594911
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
ethyl 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetate
CID 15744738
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261
ethyl 6-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoate
CID 3898253

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate?
The IUPAC name of ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate (CID 10924265) is ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate.
What is the SMILES notation for ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate?
The canonical SMILES for ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate is CCOC(=O)CCC(=O)[13CH2][15N]1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate?
The InChIKey is DSMRLLZTFBZEAN-QZZXWHIHSA-N. The full InChI is InChI=1S/C15H15NO5/c1-2-21-13(18)8-7-10(17)9-16-14(19)11-5-3-4-6-12(11)15(16)20/h3-6H,2,7-9H2,1H3/i9+1,16+1.
What are the key properties of ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate?
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate has a molecular weight of 291.27 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate is sourced from PubChem (CID 10924265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).