methyl 4-acetylpyridine-2-carboxylate

C9H9NO3 — CID 69248921

IUPACmethyl 4-acetylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)ccn1
InChIInChI=1S/C9H9NO3/c1-6(11)7-3-4-10-8(5-7)9(12)13-2/h3-5H,1-2H3
InChIKeyGZLDGDOOYSWNMY-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.07
Rot. Bonds2

About methyl 4-acetylpyridine-2-carboxylate

methyl 4-acetylpyridine-2-carboxylate (PubChem CID 69248921) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 4-acetylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetylpyridine-2-carboxylate
PubChem CID69248921
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 4-acetylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)ccn1
InChIInChI=1S/C9H9NO3/c1-6(11)7-3-4-10-8(5-7)9(12)13-2/h3-5H,1-2H3
InChIKeyGZLDGDOOYSWNMY-UHFFFAOYSA-N
XLogP1.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-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 methyl 4-acetylpyridine-2-carboxylate?
The IUPAC name of methyl 4-acetylpyridine-2-carboxylate (CID 69248921) is methyl 4-acetylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-acetylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-acetylpyridine-2-carboxylate is COC(=O)c1cc(C(C)=O)ccn1.
What is the InChIKey of methyl 4-acetylpyridine-2-carboxylate?
The InChIKey is GZLDGDOOYSWNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(11)7-3-4-10-8(5-7)9(12)13-2/h3-5H,1-2H3.
What are the key properties of methyl 4-acetylpyridine-2-carboxylate?
methyl 4-acetylpyridine-2-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylpyridine-2-carboxylate is sourced from PubChem (CID 69248921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).