5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione

C11H6FN3O5 — CID 15396958

IUPAC5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H6FN3O5/c12-8-5-14(11(18)13-9(8)16)10(17)6-1-3-7(4-2-6)15(19)20/h1-5H,(H,13,16,18)
InChIKeyFRILWWFKEZLCBL-UHFFFAOYSA-N
MW279.18 g/mol
LogP0.27
Rot. Bonds2

About 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione

5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione (PubChem CID 15396958) has the molecular formula C11H6FN3O5 and a molecular weight of 279.18 g/mol. Its IUPAC name is 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione
PubChem CID15396958
Molecular FormulaC11H6FN3O5
Molecular Weight279.18 g/mol
Exact Mass279.03
IUPAC Name5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H6FN3O5/c12-8-5-14(11(18)13-9(8)16)10(17)6-1-3-7(4-2-6)15(19)20/h1-5H,(H,13,16,18)
InChIKeyFRILWWFKEZLCBL-UHFFFAOYSA-N
XLogP0.27
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N,N-Dimethyl-4-nitro-benzamide
CID 138975
N-Methyl-4-nitrobenzamide
CID 347921
N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
N-(cyclohexylmethyl)-4-nitrobenzamide
CID 2666713
1-(4-Nitrobenzoyl)piperidine
CID 225468
4-nitro-N-(2-phenylethyl)benzamide
CID 230117
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-methyl-4-nitrobenzamide
CID 3718299
1-(4-Nitrobenzoyl)piperazine
CID 544791
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide
CID 2908341
N-cyclohexyl-4-nitrobenzamide
CID 221835
1-(3-Nitrobenzoyl)urea
CID 248911
N-[2-(cyclohexen-1-yl)ethyl]-4-nitrobenzamide
CID 675954

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione (CID 15396958) is 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione is O=C(c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione?
The InChIKey is FRILWWFKEZLCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O5/c12-8-5-14(11(18)13-9(8)16)10(17)6-1-3-7(4-2-6)15(19)20/h1-5H,(H,13,16,18).
What are the key properties of 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione?
5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione has a molecular weight of 279.18 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-nitrobenzoyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15396958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).