ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate

C13H12N2O6 — CID 43365477

IUPACethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N2O6/c1-2-21-11(16)5-6-14-10-4-3-8(15(19)20)7-9(10)12(17)13(14)18/h3-4,7H,2,5-6H2,1H3
InChIKeyWNHWEHXXLIHKOK-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.08
Rot. Bonds5

About ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate

ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate (PubChem CID 43365477) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
PubChem CID43365477
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Nameethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N2O6/c1-2-21-11(16)5-6-14-10-4-3-8(15(19)20)7-9(10)12(17)13(14)18/h3-4,7H,2,5-6H2,1H3
InChIKeyWNHWEHXXLIHKOK-UHFFFAOYSA-N
XLogP1.08
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
CID 129218495
ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate
CID 145328282
ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
CID 3541452
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate
CID 129218519
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate
CID 19772334

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate?
The IUPAC name of ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate (CID 43365477) is ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate is CCOC(=O)CCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate?
The InChIKey is WNHWEHXXLIHKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-2-21-11(16)5-6-14-10-4-3-8(15(19)20)7-9(10)12(17)13(14)18/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate?
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate has a molecular weight of 292.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate is sourced from PubChem (CID 43365477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).