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

C11H5BrFN3O2 — CID 20519684

IUPAC1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(Br)cc2F)c(=O)[nH]c1=O
InChIInChI=1S/C11H5BrFN3O2/c12-7-1-2-9(8(13)3-7)16-5-6(4-14)10(17)15-11(16)18/h1-3,5H,(H,15,17,18)
InChIKeyAKMPHSXOXJZQSH-UHFFFAOYSA-N
MW310.08 g/mol
LogP1.30
Rot. Bonds1

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

1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 20519684) has the molecular formula C11H5BrFN3O2 and a molecular weight of 310.08 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID20519684
Molecular FormulaC11H5BrFN3O2
Molecular Weight310.08 g/mol
Exact Mass308.95
IUPAC Name1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(Br)cc2F)c(=O)[nH]c1=O
InChIInChI=1S/C11H5BrFN3O2/c12-7-1-2-9(8(13)3-7)16-5-6(4-14)10(17)15-11(16)18/h1-3,5H,(H,15,17,18)
InChIKeyAKMPHSXOXJZQSH-UHFFFAOYSA-N
XLogP1.30
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.08
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 20519684) is 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(-c2ccc(Br)cc2F)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is AKMPHSXOXJZQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrFN3O2/c12-7-1-2-9(8(13)3-7)16-5-6(4-14)10(17)15-11(16)18/h1-3,5H,(H,15,17,18).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 310.08 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 20519684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).