3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid

C13H10N2O4 — CID 135853153

IUPAC3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C13H10N2O4/c16-11-5-4-10(7-12(11)17)15-14-9-3-1-2-8(6-9)13(18)19/h1-7,16-17H,(H,18,19)/b15-14+
InChIKeyHMNZZAZWALORAQ-CCEZHUSRSA-N
MW258.23 g/mol
LogP3.21
Rot. Bonds3

About 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid

3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid (PubChem CID 135853153) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
PubChem CID135853153
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C13H10N2O4/c16-11-5-4-10(7-12(11)17)15-14-9-3-1-2-8(6-9)13(18)19/h1-7,16-17H,(H,18,19)/b15-14+
InChIKeyHMNZZAZWALORAQ-CCEZHUSRSA-N
XLogP3.21
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-phenyldiazenylbenzoic acid
CID 555783
3-[(4-hydroxy-3-phenylphenyl)diazenyl]benzoic acid
CID 136915987
3-(aminodiazenyl)benzoic acid
CID 147903566
benzene;3,4-dihydroxybenzoic acid
CID 175073097
4-[(3-hydroxyphenyl)diazenyl]benzoic acid
CID 101366550
disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
CID 101498255
3-(1-aminoethylideneamino)benzoic acid
CID 10775025
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
3-[(3-carboxyphenyl)diazenyl]-2-hydroxy-1H-indole-5-carboxylic acid
CID 135924021
3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 67235980
4-phenyldiazenylbenzoic acid
CID 15276
4-(benzhydrylideneamino)benzene-1,2-diol
CID 175353708

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid (CID 135853153) is 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid is O=C(O)c1cccc(/N=N/c2ccc(O)c(O)c2)c1.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid?
The InChIKey is HMNZZAZWALORAQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-11-5-4-10(7-12(11)17)15-14-9-3-1-2-8(6-9)13(18)19/h1-7,16-17H,(H,18,19)/b15-14+.
What are the key properties of 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid?
3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid has a molecular weight of 258.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 135853153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).