1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate

C17H18N2O5 — CID 161351278

IUPAC1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
SMILESCC(=O)c1cccc(CO)n1.COC(=O)c1cccc(C(C)=O)n1
InChIInChI=1S/C9H9NO3.C8H9NO2/c1-6(11)7-4-3-5-8(10-7)9(12)13-2;1-6(11)8-4-2-3-7(5-10)9-8/h3-5H,1-2H3;2-4,10H,5H2,1H3
InChIKeyVNYOOFKHJBZAOJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.85
Rot. Bonds4

About 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate

1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate (PubChem CID 161351278) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
PubChem CID161351278
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
SMILESCC(=O)c1cccc(CO)n1.COC(=O)c1cccc(C(C)=O)n1
InChIInChI=1S/C9H9NO3.C8H9NO2/c1-6(11)7-4-3-5-8(10-7)9(12)13-2;1-6(11)8-4-2-3-7(5-10)9-8/h3-5H,1-2H3;2-4,10H,5H2,1H3
InChIKeyVNYOOFKHJBZAOJ-UHFFFAOYSA-N
XLogP1.85
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate?
The IUPAC name of 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate (CID 161351278) is 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate.
What is the SMILES notation for 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate?
The canonical SMILES for 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate is CC(=O)c1cccc(CO)n1.COC(=O)c1cccc(C(C)=O)n1.
What is the InChIKey of 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate?
The InChIKey is VNYOOFKHJBZAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.C8H9NO2/c1-6(11)7-4-3-5-8(10-7)9(12)13-2;1-6(11)8-4-2-3-7(5-10)9-8/h3-5H,1-2H3;2-4,10H,5H2,1H3.
What are the key properties of 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate?
1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate is sourced from PubChem (CID 161351278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).