2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate

C7H8BrN3O5 — CID 10379669

IUPAC2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate
SMILESCn1c(=O)c(Br)cn(CCO[N+](=O)[O-])c1=O
InChIInChI=1S/C7H8BrN3O5/c1-9-6(12)5(8)4-10(7(9)13)2-3-16-11(14)15/h4H,2-3H2,1H3
InChIKeyULYIHZBIDJBZOY-UHFFFAOYSA-N
MW294.06 g/mol
LogP-0.48
Rot. Bonds4

About 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate

2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate (PubChem CID 10379669) has the molecular formula C7H8BrN3O5 and a molecular weight of 294.06 g/mol. Its IUPAC name is 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate
PubChem CID10379669
Molecular FormulaC7H8BrN3O5
Molecular Weight294.06 g/mol
Exact Mass292.96
IUPAC Name2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate
SMILESCn1c(=O)c(Br)cn(CCO[N+](=O)[O-])c1=O
InChIInChI=1S/C7H8BrN3O5/c1-9-6(12)5(8)4-10(7(9)13)2-3-16-11(14)15/h4H,2-3H2,1H3
InChIKeyULYIHZBIDJBZOY-UHFFFAOYSA-N
XLogP-0.48
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.06
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
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 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate?
The IUPAC name of 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate (CID 10379669) is 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate.
What is the SMILES notation for 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate?
The canonical SMILES for 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate is Cn1c(=O)c(Br)cn(CCO[N+](=O)[O-])c1=O.
What is the InChIKey of 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate?
The InChIKey is ULYIHZBIDJBZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O5/c1-9-6(12)5(8)4-10(7(9)13)2-3-16-11(14)15/h4H,2-3H2,1H3.
What are the key properties of 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate?
2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate has a molecular weight of 294.06 g/mol, XLogP of -0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyl-2,4-dioxopyrimidin-1-yl)ethyl nitrate is sourced from PubChem (CID 10379669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).