5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid

C15H14N2O5 — CID 22088172

IUPAC5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(COO)cc2)ccc1CO
InChIInChI=1S/C15H14N2O5/c18-8-11-3-6-13(7-14(11)15(19)20)17-16-12-4-1-10(2-5-12)9-22-21/h1-7,18,21H,8-9H2,(H,19,20)/b17-16+
InChIKeyHBWPQKKXMBIFAJ-WUKNDPDISA-N
MW302.29 g/mol
LogP3.28
Rot. Bonds6

About 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid

5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid (PubChem CID 22088172) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid
PubChem CID22088172
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(COO)cc2)ccc1CO
InChIInChI=1S/C15H14N2O5/c18-8-11-3-6-13(7-14(11)15(19)20)17-16-12-4-1-10(2-5-12)9-22-21/h1-7,18,21H,8-9H2,(H,19,20)/b17-16+
InChIKeyHBWPQKKXMBIFAJ-WUKNDPDISA-N
XLogP3.28
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(4-carboxyphenyl)diazenyl]-2-(hydroxymethyl)benzoic acid
CID 22084310
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid
CID 143170449
5-fluoro-2-[[2-(hydroxymethyl)phenoxy]methyl]benzoic acid
CID 63679246
sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate
CID 21365674
4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid
CID 87859075
[4-(hydroperoxymethyl)phenyl]-phenylmethanone
CID 140726155
4-[(4-carboxy-3-chlorophenyl)diazenyl]-2-chlorobenzoic acid
CID 21276031
2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol
CID 158646614

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid?
The IUPAC name of 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid (CID 22088172) is 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid?
The canonical SMILES for 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid is O=C(O)c1cc(/N=N/c2ccc(COO)cc2)ccc1CO.
What is the InChIKey of 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid?
The InChIKey is HBWPQKKXMBIFAJ-WUKNDPDISA-N. The full InChI is InChI=1S/C15H14N2O5/c18-8-11-3-6-13(7-14(11)15(19)20)17-16-12-4-1-10(2-5-12)9-22-21/h1-7,18,21H,8-9H2,(H,19,20)/b17-16+.
What are the key properties of 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid?
5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid has a molecular weight of 302.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 22088172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).