benzene;3,4-dihydroxybenzoic acid

C13H12O4 — CID 175073097

IUPACbenzene;3,4-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1.c1ccccc1
InChIInChI=1S/C7H6O4.C6H6/c8-5-2-1-4(7(10)11)3-6(5)9;1-2-4-6-5-3-1/h1-3,8-9H,(H,10,11);1-6H
InChIKeyRIFCZTVJSDULSI-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.48
Rot. Bonds1

About benzene;3,4-dihydroxybenzoic acid

benzene;3,4-dihydroxybenzoic acid (PubChem CID 175073097) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is benzene;3,4-dihydroxybenzoic acid.

Molecular Properties

Compound Namebenzene;3,4-dihydroxybenzoic acid
PubChem CID175073097
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Namebenzene;3,4-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1.c1ccccc1
InChIInChI=1S/C7H6O4.C6H6/c8-5-2-1-4(7(10)11)3-6(5)9;1-2-4-6-5-3-1/h1-3,8-9H,(H,10,11);1-6H
InChIKeyRIFCZTVJSDULSI-UHFFFAOYSA-N
XLogP2.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
3,4-dihydroxybenzoic acid;pyridine
CID 139080161
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 67235980
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
benzene-1,2,4-triol;benzoic acid
CID 161265651
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450
3-amino-4-hydroxybenzoic acid
CID 161134080
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 69010331
3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
CID 135853153
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132

Frequently Asked Questions

What is the IUPAC name of benzene;3,4-dihydroxybenzoic acid?
The IUPAC name of benzene;3,4-dihydroxybenzoic acid (CID 175073097) is benzene;3,4-dihydroxybenzoic acid.
What is the SMILES notation for benzene;3,4-dihydroxybenzoic acid?
The canonical SMILES for benzene;3,4-dihydroxybenzoic acid is O=C(O)c1ccc(O)c(O)c1.c1ccccc1.
What is the InChIKey of benzene;3,4-dihydroxybenzoic acid?
The InChIKey is RIFCZTVJSDULSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.C6H6/c8-5-2-1-4(7(10)11)3-6(5)9;1-2-4-6-5-3-1/h1-3,8-9H,(H,10,11);1-6H.
What are the key properties of benzene;3,4-dihydroxybenzoic acid?
benzene;3,4-dihydroxybenzoic acid has a molecular weight of 232.24 g/mol, XLogP of 2.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,4-dihydroxybenzoic acid is sourced from PubChem (CID 175073097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).