1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile

C11H6FN3O2 — CID 13014423

IUPAC1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H6FN3O2/c12-8-2-1-3-9(4-8)15-6-7(5-13)10(16)14-11(15)17/h1-4,6H,(H,14,16,17)
InChIKeyQCKOONXTQPDUET-UHFFFAOYSA-N
MW231.19 g/mol
LogP0.54
Rot. Bonds1

About 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 13014423) has the molecular formula C11H6FN3O2 and a molecular weight of 231.19 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID13014423
Molecular FormulaC11H6FN3O2
Molecular Weight231.19 g/mol
Exact Mass231.04
IUPAC Name1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H6FN3O2/c12-8-2-1-3-9(4-8)15-6-7(5-13)10(16)14-11(15)17/h1-4,6H,(H,14,16,17)
InChIKeyQCKOONXTQPDUET-UHFFFAOYSA-N
XLogP0.54
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 13014423) is 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(-c2cccc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is QCKOONXTQPDUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O2/c12-8-2-1-3-9(4-8)15-6-7(5-13)10(16)14-11(15)17/h1-4,6H,(H,14,16,17).
What are the key properties of 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 231.19 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 13014423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).