3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile

C11H6FN3O3 — CID 112598512

IUPAC3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(O)c(F)c(=O)[nH]c2=O)c1
InChIInChI=1S/C11H6FN3O3/c12-8-9(16)14-11(18)15(10(8)17)7-3-1-2-6(4-7)5-13/h1-4,17H,(H,14,16,18)
InChIKeyRTCODPDTXSDNPH-UHFFFAOYSA-N
MW247.19 g/mol
LogP0.24
Rot. Bonds1

About 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile

3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile (PubChem CID 112598512) has the molecular formula C11H6FN3O3 and a molecular weight of 247.19 g/mol. Its IUPAC name is 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
PubChem CID112598512
Molecular FormulaC11H6FN3O3
Molecular Weight247.19 g/mol
Exact Mass247.04
IUPAC Name3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(O)c(F)c(=O)[nH]c2=O)c1
InChIInChI=1S/C11H6FN3O3/c12-8-9(16)14-11(18)15(10(8)17)7-3-1-2-6(4-7)5-13/h1-4,17H,(H,14,16,18)
InChIKeyRTCODPDTXSDNPH-UHFFFAOYSA-N
XLogP0.24
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112600343
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733
2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112599177
1-(3,4-difluorophenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598353
5-fluoro-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 112598333
3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
CID 86636059
1-(2,3-dimethylphenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598553
3-(5-methyl-2-oxo-1H-imidazol-3-yl)benzonitrile
CID 81445342
5-fluoro-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 112598223
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile
CID 12569263
1-(3-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidine-5-carboxamide
CID 66522860

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile?
The IUPAC name of 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile (CID 112598512) is 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile?
The canonical SMILES for 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile is N#Cc1cccc(-n2c(O)c(F)c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile?
The InChIKey is RTCODPDTXSDNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O3/c12-8-9(16)14-11(18)15(10(8)17)7-3-1-2-6(4-7)5-13/h1-4,17H,(H,14,16,18).
What are the key properties of 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile?
3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile has a molecular weight of 247.19 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile is sourced from PubChem (CID 112598512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).