ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate

C12H9N3O8 — CID 19772334

IUPACethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C12H9N3O8/c1-2-23-9(16)5-13-10-7(11(17)12(13)18)3-6(14(19)20)4-8(10)15(21)22/h3-4H,2,5H2,1H3
InChIKeyNBXYEFALAUNUBL-UHFFFAOYSA-N
MW323.22 g/mol
LogP0.60
Rot. Bonds5

About ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate

ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate (PubChem CID 19772334) has the molecular formula C12H9N3O8 and a molecular weight of 323.22 g/mol. Its IUPAC name is ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate
PubChem CID19772334
Molecular FormulaC12H9N3O8
Molecular Weight323.22 g/mol
Exact Mass323.04
IUPAC Nameethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C12H9N3O8/c1-2-23-9(16)5-13-10-7(11(17)12(13)18)3-6(14(19)20)4-8(10)15(21)22/h3-4H,2,5H2,1H3
InChIKeyNBXYEFALAUNUBL-UHFFFAOYSA-N
XLogP0.60
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethyl-5,7-dinitroindole-2,3-dione
CID 19772341
ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
CID 4730341
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate
CID 135721065
ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80746979
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
ethyl 2-(4-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 169214337
ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10568788
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
CID 63896840
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
ethyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 22779389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate (CID 19772334) is ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate is CCOC(=O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate?
The InChIKey is NBXYEFALAUNUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O8/c1-2-23-9(16)5-13-10-7(11(17)12(13)18)3-6(14(19)20)4-8(10)15(21)22/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate?
ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate has a molecular weight of 323.22 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 19772334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).