5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione

C11H8FN3O4 — CID 91623257

IUPAC5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C11H8FN3O4/c12-9-6-14(11(17)13-10(9)16)5-7-2-1-3-8(4-7)15(18)19/h1-4,6H,5H2,(H,13,16,17)
InChIKeyCRHQUXNTEPRUTB-UHFFFAOYSA-N
MW265.20 g/mol
LogP0.63
Rot. Bonds3

About 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione

5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 91623257) has the molecular formula C11H8FN3O4 and a molecular weight of 265.20 g/mol. Its IUPAC name is 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
PubChem CID91623257
Molecular FormulaC11H8FN3O4
Molecular Weight265.20 g/mol
Exact Mass265.05
IUPAC Name5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C11H8FN3O4/c12-9-6-14(11(17)13-10(9)16)5-7-2-1-3-8(4-7)15(18)19/h1-4,6H,5H2,(H,13,16,17)
InChIKeyCRHQUXNTEPRUTB-UHFFFAOYSA-N
XLogP0.63
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
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-fluoro-1-[(3-nitrophenyl)methyl]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-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione (CID 91623257) is 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is CRHQUXNTEPRUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4/c12-9-6-14(11(17)13-10(9)16)5-7-2-1-3-8(4-7)15(18)19/h1-4,6H,5H2,(H,13,16,17).
What are the key properties of 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione?
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 265.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 91623257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).