methyl 2,4-dioxo-4-pyridin-3-ylbutanoate

C10H9NO4 — CID 2771616

IUPACmethyl 2,4-dioxo-4-pyridin-3-ylbutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccnc1
InChIInChI=1S/C10H9NO4/c1-15-10(14)9(13)5-8(12)7-3-2-4-11-6-7/h2-4,6H,5H2,1H3
InChIKeyRDKSBIHJNITCTI-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.40
Rot. Bonds4

About methyl 2,4-dioxo-4-pyridin-3-ylbutanoate

methyl 2,4-dioxo-4-pyridin-3-ylbutanoate (PubChem CID 2771616) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 2,4-dioxo-4-pyridin-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-4-pyridin-3-ylbutanoate
PubChem CID2771616
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Namemethyl 2,4-dioxo-4-pyridin-3-ylbutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccnc1
InChIInChI=1S/C10H9NO4/c1-15-10(14)9(13)5-8(12)7-3-2-4-11-6-7/h2-4,6H,5H2,1H3
InChIKeyRDKSBIHJNITCTI-UHFFFAOYSA-N
XLogP0.40
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2,4-dioxo-4-pyridin-3-ylbutanoate 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 2,4-dioxo-4-pyridin-3-ylbutanoate?
The IUPAC name of methyl 2,4-dioxo-4-pyridin-3-ylbutanoate (CID 2771616) is methyl 2,4-dioxo-4-pyridin-3-ylbutanoate.
What is the SMILES notation for methyl 2,4-dioxo-4-pyridin-3-ylbutanoate?
The canonical SMILES for methyl 2,4-dioxo-4-pyridin-3-ylbutanoate is COC(=O)C(=O)CC(=O)c1cccnc1.
What is the InChIKey of methyl 2,4-dioxo-4-pyridin-3-ylbutanoate?
The InChIKey is RDKSBIHJNITCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10(14)9(13)5-8(12)7-3-2-4-11-6-7/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2,4-dioxo-4-pyridin-3-ylbutanoate?
methyl 2,4-dioxo-4-pyridin-3-ylbutanoate has a molecular weight of 207.19 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-4-pyridin-3-ylbutanoate is sourced from PubChem (CID 2771616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).