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

C10H13N3O6 — CID 55238618

IUPACethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(CC)c1=O
InChIInChI=1S/C10H13N3O6/c1-3-11-5-7(13(17)18)9(15)12(10(11)16)6-8(14)19-4-2/h5H,3-4,6H2,1-2H3
InChIKeyYYFIAIVUNWFSMV-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.50
Rot. Bonds5

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

ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate (PubChem CID 55238618) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
PubChem CID55238618
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Nameethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(CC)c1=O
InChIInChI=1S/C10H13N3O6/c1-3-11-5-7(13(17)18)9(15)12(10(11)16)6-8(14)19-4-2/h5H,3-4,6H2,1-2H3
InChIKeyYYFIAIVUNWFSMV-UHFFFAOYSA-N
XLogP-0.50
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate (CID 55238618) is ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate is CCOC(=O)Cn1c(=O)c([N+](=O)[O-])cn(CC)c1=O.
What is the InChIKey of ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The InChIKey is YYFIAIVUNWFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-3-11-5-7(13(17)18)9(15)12(10(11)16)6-8(14)19-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate has a molecular weight of 271.23 g/mol, XLogP of -0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 55238618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).