2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C11H7BrN2O3 — CID 62021110

IUPAC2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cccc(Br)c2)[nH]c1=O
InChIInChI=1S/C11H7BrN2O3/c12-7-3-1-2-6(4-7)9-13-5-8(11(16)17)10(15)14-9/h1-5H,(H,16,17)(H,13,14,15)
InChIKeyPLCGEJBASYSXPK-UHFFFAOYSA-N
MW295.09 g/mol
LogP1.90
Rot. Bonds2

About 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 62021110) has the molecular formula C11H7BrN2O3 and a molecular weight of 295.09 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID62021110
Molecular FormulaC11H7BrN2O3
Molecular Weight295.09 g/mol
Exact Mass293.96
IUPAC Name2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cccc(Br)c2)[nH]c1=O
InChIInChI=1S/C11H7BrN2O3/c12-7-3-1-2-6(4-7)9-13-5-8(11(16)17)10(15)14-9/h1-5H,(H,16,17)(H,13,14,15)
InChIKeyPLCGEJBASYSXPK-UHFFFAOYSA-N
XLogP1.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 62021110) is 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2cccc(Br)c2)[nH]c1=O.
What is the InChIKey of 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PLCGEJBASYSXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O3/c12-7-3-1-2-6(4-7)9-13-5-8(11(16)17)10(15)14-9/h1-5H,(H,16,17)(H,13,14,15).
What are the key properties of 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 295.09 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62021110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).