pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid

C13H11NO7 — CID 174630299

IUPACpyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1ccccn1
InChIInChI=1S/C7H6O5.C6H5NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-6(9)5-3-1-2-4-7-5/h1-2,8-10H,(H,11,12);1-4H,(H,8,9)
InChIKeyLEEDTANOMRFGHN-UHFFFAOYSA-N
MW293.23 g/mol
LogP1.28
Rot. Bonds2

About pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid

pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid (PubChem CID 174630299) has the molecular formula C13H11NO7 and a molecular weight of 293.23 g/mol. Its IUPAC name is pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Namepyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid
PubChem CID174630299
Molecular FormulaC13H11NO7
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Namepyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1ccccn1
InChIInChI=1S/C7H6O5.C6H5NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-6(9)5-3-1-2-4-7-5/h1-2,8-10H,(H,11,12);1-4H,(H,8,9)
InChIKeyLEEDTANOMRFGHN-UHFFFAOYSA-N
XLogP1.28
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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3,4,5-trihydroxybenzoic acid
CID 370
CID 173368262
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Frequently Asked Questions

What is the IUPAC name of pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid?
The IUPAC name of pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid (CID 174630299) is pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1ccccn1.
What is the InChIKey of pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid?
The InChIKey is LEEDTANOMRFGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.C6H5NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-6(9)5-3-1-2-4-7-5/h1-2,8-10H,(H,11,12);1-4H,(H,8,9).
What are the key properties of pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid?
pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid has a molecular weight of 293.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-2-carboxylic acid;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 174630299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).