1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid

C11H7BrN2O3 — CID 115114488

IUPAC1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Br)c2)cnc1=O
InChIInChI=1S/C11H7BrN2O3/c12-7-2-1-3-8(4-7)14-5-9(11(16)17)10(15)13-6-14/h1-6H,(H,16,17)
InChIKeyPGQYVYJDVZSPTG-UHFFFAOYSA-N
MW295.09 g/mol
LogP1.69
Rot. Bonds2

About 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid

1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid (PubChem CID 115114488) has the molecular formula C11H7BrN2O3 and a molecular weight of 295.09 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid
PubChem CID115114488
Molecular FormulaC11H7BrN2O3
Molecular Weight295.09 g/mol
Exact Mass293.96
IUPAC Name1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Br)c2)cnc1=O
InChIInChI=1S/C11H7BrN2O3/c12-7-2-1-3-8(4-7)14-5-9(11(16)17)10(15)13-6-14/h1-6H,(H,16,17)
InChIKeyPGQYVYJDVZSPTG-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-3-pyridin-2-ylpyrazole-4-carboxylic acid
CID 43542706
4-(3-bromophenyl)-1,2,4-triazole
CID 18001275
2-(3-bromophenyl)pyrazole-3-carboxylic acid
CID 83740815
1-(3-bromophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124840
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935
5-amino-1-phenylpyrimidin-4-one
CID 115114476
3-(4-methylimidazol-1-yl)benzoic acid
CID 82512349
2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 75481580
1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 174881028
1-(3-cyanophenyl)imidazole-4-carboxylic acid
CID 69379074
1-(3-bromophenyl)pyrrole-2-carboxylic acid
CID 43477066
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;ethane
CID 143546276

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid (CID 115114488) is 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid is O=C(O)c1cn(-c2cccc(Br)c2)cnc1=O.
What is the InChIKey of 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid?
The InChIKey is PGQYVYJDVZSPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O3/c12-7-2-1-3-8(4-7)14-5-9(11(16)17)10(15)13-6-14/h1-6H,(H,16,17).
What are the key properties of 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid?
1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid has a molecular weight of 295.09 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 115114488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).