2-(dihydroxymethyl)pyridine-3-carboxylic acid

C7H7NO4 — CID 91298462

IUPAC2-(dihydroxymethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(O)O
InChIInChI=1S/C7H7NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3,7,11-12H,(H,9,10)
InChIKeyCUQILOWRJAPHGU-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.24
Rot. Bonds2

About 2-(dihydroxymethyl)pyridine-3-carboxylic acid

2-(dihydroxymethyl)pyridine-3-carboxylic acid (PubChem CID 91298462) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-(dihydroxymethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(dihydroxymethyl)pyridine-3-carboxylic acid
PubChem CID91298462
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name2-(dihydroxymethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(O)O
InChIInChI=1S/C7H7NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3,7,11-12H,(H,9,10)
InChIKeyCUQILOWRJAPHGU-UHFFFAOYSA-N
XLogP-0.24
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(dihydroxymethyl)pyridine-3-carboxylic acid (CID 91298462) is 2-(dihydroxymethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(dihydroxymethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(dihydroxymethyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(O)O.
What is the InChIKey of 2-(dihydroxymethyl)pyridine-3-carboxylic acid?
The InChIKey is CUQILOWRJAPHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3,7,11-12H,(H,9,10).
What are the key properties of 2-(dihydroxymethyl)pyridine-3-carboxylic acid?
2-(dihydroxymethyl)pyridine-3-carboxylic acid has a molecular weight of 169.14 g/mol, XLogP of -0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91298462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).