3-amino-5-carbonoperoxoylbenzoic acid

C8H7NO5 — CID 58876276

IUPAC3-amino-5-carbonoperoxoylbenzoic acid
SMILESNc1cc(C(=O)O)cc(C(=O)OO)c1
InChIInChI=1S/C8H7NO5/c9-6-2-4(7(10)11)1-5(3-6)8(12)14-13/h1-3,13H,9H2,(H,10,11)
InChIKeyATZKPQNUFKQCLZ-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.60
Rot. Bonds2

About 3-amino-5-carbonoperoxoylbenzoic acid

3-amino-5-carbonoperoxoylbenzoic acid (PubChem CID 58876276) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 3-amino-5-carbonoperoxoylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-carbonoperoxoylbenzoic acid
PubChem CID58876276
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name3-amino-5-carbonoperoxoylbenzoic acid
SMILESNc1cc(C(=O)O)cc(C(=O)OO)c1
InChIInChI=1S/C8H7NO5/c9-6-2-4(7(10)11)1-5(3-6)8(12)14-13/h1-3,13H,9H2,(H,10,11)
InChIKeyATZKPQNUFKQCLZ-UHFFFAOYSA-N
XLogP0.60
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-carbonoperoxoylbenzene-1,3-dicarboxylic acid
CID 20605411
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
azane;4-carbonoperoxoylbenzoic acid
CID 175182628
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-carbonoperoxoylbenzoic acid?
The IUPAC name of 3-amino-5-carbonoperoxoylbenzoic acid (CID 58876276) is 3-amino-5-carbonoperoxoylbenzoic acid.
What is the SMILES notation for 3-amino-5-carbonoperoxoylbenzoic acid?
The canonical SMILES for 3-amino-5-carbonoperoxoylbenzoic acid is Nc1cc(C(=O)O)cc(C(=O)OO)c1.
What is the InChIKey of 3-amino-5-carbonoperoxoylbenzoic acid?
The InChIKey is ATZKPQNUFKQCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c9-6-2-4(7(10)11)1-5(3-6)8(12)14-13/h1-3,13H,9H2,(H,10,11).
What are the key properties of 3-amino-5-carbonoperoxoylbenzoic acid?
3-amino-5-carbonoperoxoylbenzoic acid has a molecular weight of 197.15 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-carbonoperoxoylbenzoic acid is sourced from PubChem (CID 58876276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).