3,4-dihydroxybenzoic acid;pyridine

C12H11NO4 — CID 139080161

IUPAC3,4-dihydroxybenzoic acid;pyridine
SMILESO=C(O)c1ccc(O)c(O)c1.c1ccncc1
InChIInChI=1S/C7H6O4.C5H5N/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);1-5H
InChIKeyOYCAGUIBCFZBHB-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.88
Rot. Bonds1

About 3,4-dihydroxybenzoic acid;pyridine

3,4-dihydroxybenzoic acid;pyridine (PubChem CID 139080161) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3,4-dihydroxybenzoic acid;pyridine.

Molecular Properties

Compound Name3,4-dihydroxybenzoic acid;pyridine
PubChem CID139080161
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3,4-dihydroxybenzoic acid;pyridine
SMILESO=C(O)c1ccc(O)c(O)c1.c1ccncc1
InChIInChI=1S/C7H6O4.C5H5N/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);1-5H
InChIKeyOYCAGUIBCFZBHB-UHFFFAOYSA-N
XLogP1.88
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 67235980
pyridine;pyridine-2,4-dicarboxylic acid
CID 159305579
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
benzene-1,2,4-triol;benzoic acid
CID 161265651
(3,4-dihydroxyphenyl)-pyridin-2-ylmethanone;hydrobromide
CID 3015591
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid
CID 146265325
4-methoxybenzoic acid;pyridine
CID 174860408
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzoic acid;pyridine?
The IUPAC name of 3,4-dihydroxybenzoic acid;pyridine (CID 139080161) is 3,4-dihydroxybenzoic acid;pyridine.
What is the SMILES notation for 3,4-dihydroxybenzoic acid;pyridine?
The canonical SMILES for 3,4-dihydroxybenzoic acid;pyridine is O=C(O)c1ccc(O)c(O)c1.c1ccncc1.
What is the InChIKey of 3,4-dihydroxybenzoic acid;pyridine?
The InChIKey is OYCAGUIBCFZBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.C5H5N/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);1-5H.
What are the key properties of 3,4-dihydroxybenzoic acid;pyridine?
3,4-dihydroxybenzoic acid;pyridine has a molecular weight of 233.22 g/mol, XLogP of 1.88, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzoic acid;pyridine is sourced from PubChem (CID 139080161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).