5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione

C11H8N4O4 — CID 6227946

IUPAC5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2cccnc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C11H8N4O4/c16-10-9(15(18)19)8(13-11(17)14-10)4-3-7-2-1-5-12-6-7/h1-6H,(H2,13,14,16,17)/b4-3+
InChIKeyWBICTMFPYISFRO-ONEGZZNKSA-N
MW260.21 g/mol
LogP0.54
Rot. Bonds3

About 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione

5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione (PubChem CID 6227946) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione
PubChem CID6227946
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2cccnc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C11H8N4O4/c16-10-9(15(18)19)8(13-11(17)14-10)4-3-7-2-1-5-12-6-7/h1-6H,(H2,13,14,16,17)/b4-3+
InChIKeyWBICTMFPYISFRO-ONEGZZNKSA-N
XLogP0.54
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-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 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione (CID 6227946) is 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(/C=C/c2cccnc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is WBICTMFPYISFRO-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H8N4O4/c16-10-9(15(18)19)8(13-11(17)14-10)4-3-7-2-1-5-12-6-7/h1-6H,(H2,13,14,16,17)/b4-3+.
What are the key properties of 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione?
5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 260.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[(E)-2-pyridin-3-ylethenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6227946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).