azane;4-carbonoperoxoylbenzoic acid

C8H9NO5 — CID 175182628

IUPACazane;4-carbonoperoxoylbenzoic acid
SMILESN.O=C(O)c1ccc(C(=O)OO)cc1
InChIInChI=1S/C8H6O5.H3N/c9-7(10)5-1-3-6(4-2-5)8(11)13-12;/h1-4,12H,(H,9,10);1H3
InChIKeyHJQJZYPKMCVQFH-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.18
Rot. Bonds2

About azane;4-carbonoperoxoylbenzoic acid

azane;4-carbonoperoxoylbenzoic acid (PubChem CID 175182628) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is azane;4-carbonoperoxoylbenzoic acid.

Molecular Properties

Compound Nameazane;4-carbonoperoxoylbenzoic acid
PubChem CID175182628
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Nameazane;4-carbonoperoxoylbenzoic acid
SMILESN.O=C(O)c1ccc(C(=O)OO)cc1
InChIInChI=1S/C8H6O5.H3N/c9-7(10)5-1-3-6(4-2-5)8(11)13-12;/h1-4,12H,(H,9,10);1H3
InChIKeyHJQJZYPKMCVQFH-UHFFFAOYSA-N
XLogP1.18
TPSA118.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.18
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

terephthalic acid
CID 160582437
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4-(4-fluorobenzoyl)oxybenzoic acid
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chromium;terephthalic acid
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bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
CID 67391169
CID 67391169
magnesium;benzenecarboperoxoic acid;hydride;hexahydrate
CID 174404626
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
2-hydroperoxy-2-methylpropane;terephthalic acid
CID 160701504

Frequently Asked Questions

What is the IUPAC name of azane;4-carbonoperoxoylbenzoic acid?
The IUPAC name of azane;4-carbonoperoxoylbenzoic acid (CID 175182628) is azane;4-carbonoperoxoylbenzoic acid.
What is the SMILES notation for azane;4-carbonoperoxoylbenzoic acid?
The canonical SMILES for azane;4-carbonoperoxoylbenzoic acid is N.O=C(O)c1ccc(C(=O)OO)cc1.
What is the InChIKey of azane;4-carbonoperoxoylbenzoic acid?
The InChIKey is HJQJZYPKMCVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5.H3N/c9-7(10)5-1-3-6(4-2-5)8(11)13-12;/h1-4,12H,(H,9,10);1H3.
What are the key properties of azane;4-carbonoperoxoylbenzoic acid?
azane;4-carbonoperoxoylbenzoic acid has a molecular weight of 199.16 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-carbonoperoxoylbenzoic acid is sourced from PubChem (CID 175182628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).