1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione

C8H11N3O5 — CID 63798896

IUPAC1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CCO)c1=O
InChIInChI=1S/C8H11N3O5/c1-2-9-5-6(11(15)16)7(13)10(3-4-12)8(9)14/h5,12H,2-4H2,1H3
InChIKeyUSTCQCCOAAMWPR-UHFFFAOYSA-N
MW229.19 g/mol
LogP-1.07
Rot. Bonds4

About 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione

1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione (PubChem CID 63798896) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione
PubChem CID63798896
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CCO)c1=O
InChIInChI=1S/C8H11N3O5/c1-2-9-5-6(11(15)16)7(13)10(3-4-12)8(9)14/h5,12H,2-4H2,1H3
InChIKeyUSTCQCCOAAMWPR-UHFFFAOYSA-N
XLogP-1.07
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
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 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione (CID 63798896) is 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(CCO)c1=O.
What is the InChIKey of 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is USTCQCCOAAMWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c1-2-9-5-6(11(15)16)7(13)10(3-4-12)8(9)14/h5,12H,2-4H2,1H3.
What are the key properties of 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione?
1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 229.19 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxyethyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63798896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).