methyl 3-oxo-3-pyridin-2-ylpropanoate

C9H9NO3 — CID 12672461

IUPACmethyl 3-oxo-3-pyridin-2-ylpropanoate
SMILESCOC(=O)CC(=O)c1ccccn1
InChIInChI=1S/C9H9NO3/c1-13-9(12)6-8(11)7-4-2-3-5-10-7/h2-5H,6H2,1H3
InChIKeyINPIXQVBVNGVBU-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.83
Rot. Bonds3

About methyl 3-oxo-3-pyridin-2-ylpropanoate

methyl 3-oxo-3-pyridin-2-ylpropanoate (PubChem CID 12672461) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is methyl 3-oxo-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-pyridin-2-ylpropanoate
PubChem CID12672461
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Namemethyl 3-oxo-3-pyridin-2-ylpropanoate
SMILESCOC(=O)CC(=O)c1ccccn1
InChIInChI=1S/C9H9NO3/c1-13-9(12)6-8(11)7-4-2-3-5-10-7/h2-5H,6H2,1H3
InChIKeyINPIXQVBVNGVBU-UHFFFAOYSA-N
XLogP0.83
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl 3-oxo-3-pyridin-2-ylpropanoate (CID 12672461) is methyl 3-oxo-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl 3-oxo-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl 3-oxo-3-pyridin-2-ylpropanoate is COC(=O)CC(=O)c1ccccn1.
What is the InChIKey of methyl 3-oxo-3-pyridin-2-ylpropanoate?
The InChIKey is INPIXQVBVNGVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-9(12)6-8(11)7-4-2-3-5-10-7/h2-5H,6H2,1H3.
What are the key properties of methyl 3-oxo-3-pyridin-2-ylpropanoate?
methyl 3-oxo-3-pyridin-2-ylpropanoate has a molecular weight of 179.18 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 12672461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).