ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate

C8H9N3O6 — CID 11085977

IUPACethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O6/c1-2-17-6(12)4-10-3-5(11(15)16)7(13)9-8(10)14/h3H,2,4H2,1H3,(H,9,13,14)
InChIKeyFRSVGJSYCRWTJK-UHFFFAOYSA-N
MW243.17 g/mol
LogP-0.99
Rot. Bonds4

About ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate

ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 11085977) has the molecular formula C8H9N3O6 and a molecular weight of 243.17 g/mol. Its IUPAC name is ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID11085977
Molecular FormulaC8H9N3O6
Molecular Weight243.17 g/mol
Exact Mass243.05
IUPAC Nameethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O6/c1-2-17-6(12)4-10-3-5(11(15)16)7(13)9-8(10)14/h3H,2,4H2,1H3,(H,9,13,14)
InChIKeyFRSVGJSYCRWTJK-UHFFFAOYSA-N
XLogP-0.99
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate (CID 11085977) is ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate is CCOC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is FRSVGJSYCRWTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O6/c1-2-17-6(12)4-10-3-5(11(15)16)7(13)9-8(10)14/h3H,2,4H2,1H3,(H,9,13,14).
What are the key properties of ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 243.17 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 11085977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).