1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

C13H11BrN2O4 — CID 79874250

IUPAC1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC(c1cccc(Br)c1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H11BrN2O4/c1-7(8-3-2-4-9(14)5-8)16-6-10(12(18)19)11(17)15-13(16)20/h2-7H,1H3,(H,18,19)(H,15,17,20)
InChIKeyCTACEHXUKUCOQL-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.61
Rot. Bonds3

About 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79874250) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79874250
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC(c1cccc(Br)c1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H11BrN2O4/c1-7(8-3-2-4-9(14)5-8)16-6-10(12(18)19)11(17)15-13(16)20/h2-7H,1H3,(H,18,19)(H,15,17,20)
InChIKeyCTACEHXUKUCOQL-UHFFFAOYSA-N
XLogP1.61
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 79874250) is 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is CC(c1cccc(Br)c1)n1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is CTACEHXUKUCOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-7(8-3-2-4-9(14)5-8)16-6-10(12(18)19)11(17)15-13(16)20/h2-7H,1H3,(H,18,19)(H,15,17,20).
What are the key properties of 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 339.15 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79874250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).