hydroxymethyl pyridine-4-carboxylate

C7H7NO3 — CID 139367391

IUPAChydroxymethyl pyridine-4-carboxylate
SMILESO=C(OCO)c1ccncc1
InChIInChI=1S/C7H7NO3/c9-5-11-7(10)6-1-3-8-4-2-6/h1-4,9H,5H2
InChIKeyUEIZRHTYEKKDNZ-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.19
Rot. Bonds2

About hydroxymethyl pyridine-4-carboxylate

hydroxymethyl pyridine-4-carboxylate (PubChem CID 139367391) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is hydroxymethyl pyridine-4-carboxylate.

Molecular Properties

Compound Namehydroxymethyl pyridine-4-carboxylate
PubChem CID139367391
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Namehydroxymethyl pyridine-4-carboxylate
SMILESO=C(OCO)c1ccncc1
InChIInChI=1S/C7H7NO3/c9-5-11-7(10)6-1-3-8-4-2-6/h1-4,9H,5H2
InChIKeyUEIZRHTYEKKDNZ-UHFFFAOYSA-N
XLogP0.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
potassium hydroxymethyl benzoate
CID 22993318
3-methylbutyl pyridine-4-carboxylate
CID 12509138
pentyl pyridine-4-carboxylate
CID 531655
nonyl pyridine-4-carboxylate
CID 531737
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
undecyl pyridine-4-carboxylate
CID 531738
3-(methylamino)propyl pyridine-4-carboxylate
CID 154943114
2-(tert-butylamino)ethyl pyridine-4-carboxylate
CID 130375151
formyl pyridine-4-carboxylate
CID 54232174
(4-sulfamoylphenyl)methyl pyridine-4-carboxylate
CID 4114283
3-[diethoxy(methyl)silyl]propyl pyridine-4-carboxylate
CID 68839365

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl pyridine-4-carboxylate?
The IUPAC name of hydroxymethyl pyridine-4-carboxylate (CID 139367391) is hydroxymethyl pyridine-4-carboxylate.
What is the SMILES notation for hydroxymethyl pyridine-4-carboxylate?
The canonical SMILES for hydroxymethyl pyridine-4-carboxylate is O=C(OCO)c1ccncc1.
What is the InChIKey of hydroxymethyl pyridine-4-carboxylate?
The InChIKey is UEIZRHTYEKKDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c9-5-11-7(10)6-1-3-8-4-2-6/h1-4,9H,5H2.
What are the key properties of hydroxymethyl pyridine-4-carboxylate?
hydroxymethyl pyridine-4-carboxylate has a molecular weight of 153.14 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl pyridine-4-carboxylate is sourced from PubChem (CID 139367391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).