1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione

C7H9N3O5 — CID 12797759

IUPAC1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione
SMILESCCOCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O5/c1-2-15-4-9-3-5(10(13)14)6(11)8-7(9)12/h3H,2,4H2,1H3,(H,8,11,12)
InChIKeyUGJBXMVQYNYDKA-UHFFFAOYSA-N
MW215.16 g/mol
LogP-0.56
Rot. Bonds4

About 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione

1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione (PubChem CID 12797759) has the molecular formula C7H9N3O5 and a molecular weight of 215.16 g/mol. Its IUPAC name is 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione
PubChem CID12797759
Molecular FormulaC7H9N3O5
Molecular Weight215.16 g/mol
Exact Mass215.05
IUPAC Name1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione
SMILESCCOCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O5/c1-2-15-4-9-3-5(10(13)14)6(11)8-7(9)12/h3H,2,4H2,1H3,(H,8,11,12)
InChIKeyUGJBXMVQYNYDKA-UHFFFAOYSA-N
XLogP-0.56
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione (CID 12797759) is 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione is CCOCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is UGJBXMVQYNYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5/c1-2-15-4-9-3-5(10(13)14)6(11)8-7(9)12/h3H,2,4H2,1H3,(H,8,11,12).
What are the key properties of 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione?
1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 215.16 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 12797759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).