3-(2,4-dioxopyrimidin-1-yl)benzoic acid

C11H8N2O4 — CID 83487310

IUPAC3-(2,4-dioxopyrimidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C11H8N2O4/c14-9-4-5-13(11(17)12-9)8-3-1-2-7(6-8)10(15)16/h1-6H,(H,15,16)(H,12,14,17)
InChIKeyIKUHEILKAHODRT-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.22
Rot. Bonds2

About 3-(2,4-dioxopyrimidin-1-yl)benzoic acid

3-(2,4-dioxopyrimidin-1-yl)benzoic acid (PubChem CID 83487310) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)benzoic acid
PubChem CID83487310
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C11H8N2O4/c14-9-4-5-13(11(17)12-9)8-3-1-2-7(6-8)10(15)16/h1-6H,(H,15,16)(H,12,14,17)
InChIKeyIKUHEILKAHODRT-UHFFFAOYSA-N
XLogP0.22
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Acetamidobenzoic acid
CID 48847
3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
3-(2,5-Dihydro-2,5-dioxo(1H)-pyrrole-1-yl)benzoic acid
CID 86926
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
CID 893266
3-(Methylamino)benzoic acid
CID 283841
3-(3-Carboxypropanamido)benzoic acid
CID 757562
3-{[(4-Methylphenyl)carbamoyl]amino}benzoic acid
CID 4061431
3-(Benzoylamino)benzoic acid
CID 256617
3-(2-Methylpropyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
CID 2546211
3-(2,4-Dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 139534352
3-(2,2-Dimethylpropanamido)benzoic acid
CID 546440
3-[(2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
CID 6539491

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)benzoic acid?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)benzoic acid (CID 83487310) is 3-(2,4-dioxopyrimidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)benzoic acid?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)benzoic acid is O=C(O)c1cccc(-n2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)benzoic acid?
The InChIKey is IKUHEILKAHODRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-9-4-5-13(11(17)12-9)8-3-1-2-7(6-8)10(15)16/h1-6H,(H,15,16)(H,12,14,17).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)benzoic acid?
3-(2,4-dioxopyrimidin-1-yl)benzoic acid has a molecular weight of 232.20 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)benzoic acid is sourced from PubChem (CID 83487310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).