[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate

C10H11NO4 — CID 11769724

IUPAC[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(C)ncc(CO)c1C=O
InChIInChI=1S/C10H11NO4/c1-6-10(15-7(2)14)9(5-13)8(4-12)3-11-6/h3,5,12H,4H2,1-2H3
InChIKeyIOKGGTJJDXDKOK-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.62
Rot. Bonds3

About [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate

[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate (PubChem CID 11769724) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate.

Molecular Properties

Compound Name[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate
PubChem CID11769724
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(C)ncc(CO)c1C=O
InChIInChI=1S/C10H11NO4/c1-6-10(15-7(2)14)9(5-13)8(4-12)3-11-6/h3,5,12H,4H2,1-2H3
InChIKeyIOKGGTJJDXDKOK-UHFFFAOYSA-N
XLogP0.62
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-3-methoxy-2-methylpyridine-4-carbaldehyde
CID 23422601
[4-(acetamidomethyl)-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate
CID 139835222
3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 175863207
6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid
CID 89326647
6-chloro-2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridine-3-carboxylic acid
CID 89326648
5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde
CID 87258244
2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid
CID 89326658
[3-acetyloxy-5-(methoxymethyl)-2-methyl-4-pyridinyl]methyl acetate
CID 122642714
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 172708958
3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 159157322
[5-ethyl-2-methyl-4-(prop-1-en-2-yloxymethyl)-3-pyridinyl] acetate
CID 144768866
[5-ethoxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methanol
CID 15613384

Frequently Asked Questions

What is the IUPAC name of [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate?
The IUPAC name of [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate (CID 11769724) is [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate.
What is the SMILES notation for [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate?
The canonical SMILES for [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate is CC(=O)Oc1c(C)ncc(CO)c1C=O.
What is the InChIKey of [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate?
The InChIKey is IOKGGTJJDXDKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6-10(15-7(2)14)9(5-13)8(4-12)3-11-6/h3,5,12H,4H2,1-2H3.
What are the key properties of [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate?
[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate has a molecular weight of 209.20 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate is sourced from PubChem (CID 11769724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).