ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate

C10H13N3O7 — CID 21355699

IUPACethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(COC)c1=O
InChIInChI=1S/C10H13N3O7/c1-3-20-8(14)5-12-9(15)7(13(17)18)4-11(6-19-2)10(12)16/h4H,3,5-6H2,1-2H3
InChIKeyQXJLZIOVYMCPQA-UHFFFAOYSA-N
MW287.23 g/mol
LogP-0.91
Rot. Bonds6

About ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate

ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate (PubChem CID 21355699) has the molecular formula C10H13N3O7 and a molecular weight of 287.23 g/mol. Its IUPAC name is ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate
PubChem CID21355699
Molecular FormulaC10H13N3O7
Molecular Weight287.23 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(COC)c1=O
InChIInChI=1S/C10H13N3O7/c1-3-20-8(14)5-12-9(15)7(13(17)18)4-11(6-19-2)10(12)16/h4H,3,5-6H2,1-2H3
InChIKeyQXJLZIOVYMCPQA-UHFFFAOYSA-N
XLogP-0.91
TPSA122.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate (CID 21355699) is ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate is CCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(COC)c1=O.
What is the InChIKey of ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate?
The InChIKey is QXJLZIOVYMCPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O7/c1-3-20-8(14)5-12-9(15)7(13(17)18)4-11(6-19-2)10(12)16/h4H,3,5-6H2,1-2H3.
What are the key properties of ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate?
ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate has a molecular weight of 287.23 g/mol, XLogP of -0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(methoxymethyl)-5-nitro-2,6-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 21355699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).