3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid

C13H13NO6 — CID 67235980

IUPAC3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
SMILESNc1cccc(O)c1O.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H6O4.C6H7NO2/c8-5-2-1-4(7(10)11)3-6(5)9;7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,(H,10,11);1-3,8-9H,7H2
InChIKeyMITKZLWIOPSJSX-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.48
Rot. Bonds1

About 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid

3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid (PubChem CID 67235980) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
PubChem CID67235980
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
SMILESNc1cccc(O)c1O.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H6O4.C6H7NO2/c8-5-2-1-4(7(10)11)3-6(5)9;7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,(H,10,11);1-3,8-9H,7H2
InChIKeyMITKZLWIOPSJSX-UHFFFAOYSA-N
XLogP1.48
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.25
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
3-amino-4-hydroxybenzoic acid
CID 161134080
3,4-dihydroxybenzoic acid;pyridine
CID 139080161
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
3-(3-amino-2-hydroxyphenyl)benzoic acid;hydrobromide
CID 57483789
3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
CID 135853153
4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 69010331
8-aminonaphthalene-2-carboxylic acid
CID 13440887
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid?
The IUPAC name of 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid (CID 67235980) is 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid.
What is the SMILES notation for 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid?
The canonical SMILES for 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid is Nc1cccc(O)c1O.O=C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid?
The InChIKey is MITKZLWIOPSJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.C6H7NO2/c8-5-2-1-4(7(10)11)3-6(5)9;7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,(H,10,11);1-3,8-9H,7H2.
What are the key properties of 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid?
3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.48, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid is sourced from PubChem (CID 67235980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).