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

C7H9N3O6 — CID 512646

IUPAC1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O6/c11-1-2-16-4-9-3-5(10(14)15)6(12)8-7(9)13/h3,11H,1-2,4H2,(H,8,12,13)
InChIKeyMNIUNDPUCLSZQM-UHFFFAOYSA-N
MW231.16 g/mol
LogP-1.59
Rot. Bonds5

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

1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione (PubChem CID 512646) has the molecular formula C7H9N3O6 and a molecular weight of 231.16 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione
PubChem CID512646
Molecular FormulaC7H9N3O6
Molecular Weight231.16 g/mol
Exact Mass231.05
IUPAC Name1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O6/c11-1-2-16-4-9-3-5(10(14)15)6(12)8-7(9)13/h3,11H,1-2,4H2,(H,8,12,13)
InChIKeyMNIUNDPUCLSZQM-UHFFFAOYSA-N
XLogP-1.59
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione (CID 512646) is 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n(COCCO)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is MNIUNDPUCLSZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O6/c11-1-2-16-4-9-3-5(10(14)15)6(12)8-7(9)13/h3,11H,1-2,4H2,(H,8,12,13).
What are the key properties of 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione?
1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 231.16 g/mol, XLogP of -1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 512646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).