5-carbonoperoxoylbenzene-1,3-dicarboxylic acid

C9H6O7 — CID 20605411

IUPAC5-carbonoperoxoylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)OO)c1
InChIInChI=1S/C9H6O7/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)16-15/h1-3,15H,(H,10,11)(H,12,13)
InChIKeyJLLYRVPYCDEZBJ-UHFFFAOYSA-N
MW226.14 g/mol
LogP0.71
Rot. Bonds3

About 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid

5-carbonoperoxoylbenzene-1,3-dicarboxylic acid (PubChem CID 20605411) has the molecular formula C9H6O7 and a molecular weight of 226.14 g/mol. Its IUPAC name is 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-carbonoperoxoylbenzene-1,3-dicarboxylic acid
PubChem CID20605411
Molecular FormulaC9H6O7
Molecular Weight226.14 g/mol
Exact Mass226.01
IUPAC Name5-carbonoperoxoylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)OO)c1
InChIInChI=1S/C9H6O7/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)16-15/h1-3,15H,(H,10,11)(H,12,13)
InChIKeyJLLYRVPYCDEZBJ-UHFFFAOYSA-N
XLogP0.71
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-carbonoperoxoylbenzoic acid
CID 58876276
azane;4-carbonoperoxoylbenzoic acid
CID 175182628
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703

Frequently Asked Questions

What is the IUPAC name of 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid (CID 20605411) is 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(C(=O)OO)c1.
What is the InChIKey of 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid?
The InChIKey is JLLYRVPYCDEZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O7/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)16-15/h1-3,15H,(H,10,11)(H,12,13).
What are the key properties of 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid?
5-carbonoperoxoylbenzene-1,3-dicarboxylic acid has a molecular weight of 226.14 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbonoperoxoylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20605411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).