3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

C8H9NO3 — CID 1050

💊View drug profile → pyridoxal
IUPAC3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1O
InChIInChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKeyRADKZDMFGJYCBB-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.40
Rot. Bonds2

About 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (PubChem CID 1050) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
PubChem CID1050
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1O
InChIInChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKeyRADKZDMFGJYCBB-UHFFFAOYSA-N
XLogP0.40
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Pyridoxine
CID 1054
Pyridoxal 5'-phosphate
CID 1051
Vitamin B6
CID 104817
Pyridoxamine
CID 1052
Pyridoxine Hydrochloride
CID 6019
4-Pyridoxic Acid
CID 6723
Pyridoxamine, dihydrochloride
CID 10664
4'-O-Methylpyridoxine
CID 76581
Pyridoxal 5'-phosphate monohydrate
CID 38882
Pyridoxal hydrochloride
CID 6171
Deoxypyridoxine
CID 6094
4-Pyridoxolactone
CID 151228

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The IUPAC name of 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (CID 1050) is 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.
What is the SMILES notation for 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The canonical SMILES for 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is Cc1ncc(CO)c(C=O)c1O.
What is the InChIKey of 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The InChIKey is RADKZDMFGJYCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3.
What are the key properties of 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde has a molecular weight of 167.16 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is sourced from PubChem (CID 1050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).