1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione

C7H9N3O6 — CID 15273237

IUPAC1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione
SMILESCCOCn1c(O)c([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O6/c1-2-16-3-9-6(12)4(10(14)15)5(11)8-7(9)13/h12H,2-3H2,1H3,(H,8,11,13)
InChIKeyWOUBGWVJJQBMRT-UHFFFAOYSA-N
MW231.16 g/mol
LogP-0.86
Rot. Bonds4

About 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione

1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione (PubChem CID 15273237) has the molecular formula C7H9N3O6 and a molecular weight of 231.16 g/mol. Its IUPAC name is 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione
PubChem CID15273237
Molecular FormulaC7H9N3O6
Molecular Weight231.16 g/mol
Exact Mass231.05
IUPAC Name1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione
SMILESCCOCn1c(O)c([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O6/c1-2-16-3-9-6(12)4(10(14)15)5(11)8-7(9)13/h12H,2-3H2,1H3,(H,8,11,13)
InChIKeyWOUBGWVJJQBMRT-UHFFFAOYSA-N
XLogP-0.86
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
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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Related Compounds

1-(2-Hydroxyethoxymethyl)-6-methyl-5-nitro-pyrimidine-2,4-dione
CID 11521609
6-hydroxy-3-methyl-5-nitroso-1H-pyrimidine-2,4-dione
CID 319973
6-Amino-1-ethyl-5-nitropyrimidine-2,4-dione
CID 4072565
(4-Hydroxy-3-methyl-5-nitro-6-oxo-1,2-dihydropyrimidin-2-yl) acetate
CID 152068822
6-hydroxy-1,3-dimethyl-5-nitropyrimidine-2,4(1H,3H)-dione
CID 264282
1-(Ethoxymethyl)-5-nitropyrimidine-2,4-dione
CID 12797759
1-(Ethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione
CID 16757004
6-(2-hydroxyethylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
CID 51058647
1-Ethyl-5-(hydroxyimino)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135755342

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione (CID 15273237) is 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione is CCOCn1c(O)c([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione?
The InChIKey is WOUBGWVJJQBMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O6/c1-2-16-3-9-6(12)4(10(14)15)5(11)8-7(9)13/h12H,2-3H2,1H3,(H,8,11,13).
What are the key properties of 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione?
1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione has a molecular weight of 231.16 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-6-hydroxy-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 15273237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).