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

C11H5ClFN3O3 — CID 112599177

IUPAC2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(O)c(F)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C11H5ClFN3O3/c12-7-3-6(2-1-5(7)4-14)16-10(18)8(13)9(17)15-11(16)19/h1-3,18H,(H,15,17,19)
InChIKeyPDHCZACVGZKOTG-UHFFFAOYSA-N
MW281.63 g/mol
LogP0.90
Rot. Bonds1

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

2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile (PubChem CID 112599177) has the molecular formula C11H5ClFN3O3 and a molecular weight of 281.63 g/mol. Its IUPAC name is 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
PubChem CID112599177
Molecular FormulaC11H5ClFN3O3
Molecular Weight281.63 g/mol
Exact Mass281.00
IUPAC Name2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(O)c(F)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C11H5ClFN3O3/c12-7-3-6(2-1-5(7)4-14)16-10(18)8(13)9(17)15-11(16)19/h1-3,18H,(H,15,17,19)
InChIKeyPDHCZACVGZKOTG-UHFFFAOYSA-N
XLogP0.90
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.63
LogP ≤ 50.90
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
1-(3-chloro-4-methoxyphenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598991
3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112598512
1-(3,4-difluorophenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598353
5-fluoro-6-hydroxy-1-(2,4,6-trichlorophenyl)pyrimidine-2,4-dione
CID 112599156
1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13014470
2-chloro-4-[2-[(4-fluorophenyl)methyl]-3,5-dihydroxypyrrol-1-yl]benzonitrile
CID 91163627
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
1-(4-bromo-2,3-dichlorophenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 107795625
2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760336
5-fluoro-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 112598333

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile (CID 112599177) is 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile is N#Cc1ccc(-n2c(O)c(F)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile?
The InChIKey is PDHCZACVGZKOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN3O3/c12-7-3-6(2-1-5(7)4-14)16-10(18)8(13)9(17)15-11(16)19/h1-3,18H,(H,15,17,19).
What are the key properties of 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile?
2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile has a molecular weight of 281.63 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile is sourced from PubChem (CID 112599177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).