2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile

C11H4ClF2N3O2 — CID 113404497

IUPAC2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-n1c(=O)[nH]c(Cl)c(F)c1=O
InChIInChI=1S/C11H4ClF2N3O2/c12-9-8(14)10(18)17(11(19)16-9)7-3-1-2-6(13)5(7)4-15/h1-3H,(H,16,19)
InChIKeyXDQRKKRQOUIJKD-UHFFFAOYSA-N
MW283.62 g/mol
LogP1.33
Rot. Bonds1

About 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile

2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile (PubChem CID 113404497) has the molecular formula C11H4ClF2N3O2 and a molecular weight of 283.62 g/mol. Its IUPAC name is 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile
PubChem CID113404497
Molecular FormulaC11H4ClF2N3O2
Molecular Weight283.62 g/mol
Exact Mass283.00
IUPAC Name2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-n1c(=O)[nH]c(Cl)c(F)c1=O
InChIInChI=1S/C11H4ClF2N3O2/c12-9-8(14)10(18)17(11(19)16-9)7-3-1-2-6(13)5(7)4-15/h1-3H,(H,16,19)
InChIKeyXDQRKKRQOUIJKD-UHFFFAOYSA-N
XLogP1.33
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.62
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione
CID 113404427
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512638
2-fluoro-6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
CID 62895977
2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
CID 43580719
6-chloro-3-(3-chloro-5-fluorophenyl)-5-fluoro-1H-pyrimidine-2,4-dione
CID 107371242
3-(4-bromo-2,6-dichlorophenyl)-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404461
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512748
2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-6-fluorobenzonitrile
CID 60789752
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
CID 33482411
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
6-chloro-3-[(4-chlorophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404444

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile?
The IUPAC name of 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile (CID 113404497) is 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile?
The canonical SMILES for 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile is N#Cc1c(F)cccc1-n1c(=O)[nH]c(Cl)c(F)c1=O.
What is the InChIKey of 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile?
The InChIKey is XDQRKKRQOUIJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF2N3O2/c12-9-8(14)10(18)17(11(19)16-9)7-3-1-2-6(13)5(7)4-15/h1-3H,(H,16,19).
What are the key properties of 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile?
2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile has a molecular weight of 283.62 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile is sourced from PubChem (CID 113404497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).