2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

C12H7ClFN3O2 — CID 103760336

IUPAC2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C12H7ClFN3O2/c13-10-6-17(12(19)16-11(10)18)5-8-3-9(14)2-1-7(8)4-15/h1-3,6H,5H2,(H,16,18,19)
InChIKeyARIRFWODVKREBE-UHFFFAOYSA-N
MW279.66 g/mol
LogP1.25
Rot. Bonds2

About 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 103760336) has the molecular formula C12H7ClFN3O2 and a molecular weight of 279.66 g/mol. Its IUPAC name is 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID103760336
Molecular FormulaC12H7ClFN3O2
Molecular Weight279.66 g/mol
Exact Mass279.02
IUPAC Name2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C12H7ClFN3O2/c13-10-6-17(12(19)16-11(10)18)5-8-3-9(14)2-1-7(8)4-15/h1-3,6H,5H2,(H,16,18,19)
InChIKeyARIRFWODVKREBE-UHFFFAOYSA-N
XLogP1.25
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.66
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 2823148
1-[(2-chloro-5-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 102620271
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875215
2-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-4-fluorobenzonitrile
CID 114014805
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 112549898
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 66423584
2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile
CID 103792117
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107459004
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile (CID 103760336) is 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1Cn1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is ARIRFWODVKREBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O2/c13-10-6-17(12(19)16-11(10)18)5-8-3-9(14)2-1-7(8)4-15/h1-3,6H,5H2,(H,16,18,19).
What are the key properties of 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 279.66 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).