ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate

C9H11N3O6 — CID 21355700

IUPACethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(C)c1=O
InChIInChI=1S/C9H11N3O6/c1-3-18-7(13)5-11-8(14)6(12(16)17)4-10(2)9(11)15/h4H,3,5H2,1-2H3
InChIKeyMOZMJAMXVBKYQI-UHFFFAOYSA-N
MW257.20 g/mol
LogP-0.98
Rot. Bonds4

About ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate

ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate (PubChem CID 21355700) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
PubChem CID21355700
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Nameethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(C)c1=O
InChIInChI=1S/C9H11N3O6/c1-3-18-7(13)5-11-8(14)6(12(16)17)4-10(2)9(11)15/h4H,3,5H2,1-2H3
InChIKeyMOZMJAMXVBKYQI-UHFFFAOYSA-N
XLogP-0.98
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

Ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 81298156
2-Fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetic acid
CID 81298157
Ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
CID 81298299
2-(3-Ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid
CID 81298416
Ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate
CID 81298515
Ethyl 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetate
CID 81298557
2-Fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid
CID 81298641
Ethyl 2-[(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)-methylamino]acetate
CID 12391699
Ethyl 2-(5-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetate
CID 10987606
Ethyl 2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 11085977
Ethyl 5-nitro-1-methoxymethyl-3-uracilylacetate
CID 21355699
t-Butyl (5-nitro-1-methyl-uracilyl)acetate
CID 53829665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate (CID 21355700) is ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate is CCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(C)c1=O.
What is the InChIKey of ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The InChIKey is MOZMJAMXVBKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6/c1-3-18-7(13)5-11-8(14)6(12(16)17)4-10(2)9(11)15/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate has a molecular weight of 257.20 g/mol, XLogP of -0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 21355700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).