[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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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).