5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid

C12H8N2O4 — CID 59803090

IUPAC5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(C(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H8N2O4/c15-9(7-4-2-1-3-5-7)8-6-13-10(12(17)18)14-11(8)16/h1-6H,(H,17,18)(H,13,14,16)
InChIKeyPWQUAUFFFQULFX-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.70
Rot. Bonds3

About 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid

5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid (PubChem CID 59803090) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid
PubChem CID59803090
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(C(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H8N2O4/c15-9(7-4-2-1-3-5-7)8-6-13-10(12(17)18)14-11(8)16/h1-6H,(H,17,18)(H,13,14,16)
InChIKeyPWQUAUFFFQULFX-UHFFFAOYSA-N
XLogP0.70
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid (CID 59803090) is 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid is O=C(O)c1ncc(C(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid?
The InChIKey is PWQUAUFFFQULFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-9(7-4-2-1-3-5-7)8-6-13-10(12(17)18)14-11(8)16/h1-6H,(H,17,18)(H,13,14,16).
What are the key properties of 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid?
5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 59803090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).