4-bromopyrimidine-2-carboxylic acid

C5H3BrN2O2 — CID 22710448

IUPAC4-bromopyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(Br)n1
InChIInChI=1S/C5H3BrN2O2/c6-3-1-2-7-4(8-3)5(9)10/h1-2H,(H,9,10)
InChIKeyKXQNTSNKQKTYPJ-UHFFFAOYSA-N
MW202.99 g/mol
LogP0.94
Rot. Bonds1

About 4-bromopyrimidine-2-carboxylic acid

4-bromopyrimidine-2-carboxylic acid (PubChem CID 22710448) has the molecular formula C5H3BrN2O2 and a molecular weight of 202.99 g/mol. Its IUPAC name is 4-bromopyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-bromopyrimidine-2-carboxylic acid
PubChem CID22710448
Molecular FormulaC5H3BrN2O2
Molecular Weight202.99 g/mol
Exact Mass201.94
IUPAC Name4-bromopyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(Br)n1
InChIInChI=1S/C5H3BrN2O2/c6-3-1-2-7-4(8-3)5(9)10/h1-2H,(H,9,10)
InChIKeyKXQNTSNKQKTYPJ-UHFFFAOYSA-N
XLogP0.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.99
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromopyrimidine-2-carboxylic acid?
The IUPAC name of 4-bromopyrimidine-2-carboxylic acid (CID 22710448) is 4-bromopyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-bromopyrimidine-2-carboxylic acid?
The canonical SMILES for 4-bromopyrimidine-2-carboxylic acid is O=C(O)c1nccc(Br)n1.
What is the InChIKey of 4-bromopyrimidine-2-carboxylic acid?
The InChIKey is KXQNTSNKQKTYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O2/c6-3-1-2-7-4(8-3)5(9)10/h1-2H,(H,9,10).
What are the key properties of 4-bromopyrimidine-2-carboxylic acid?
4-bromopyrimidine-2-carboxylic acid has a molecular weight of 202.99 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyrimidine-2-carboxylic acid is sourced from PubChem (CID 22710448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).