methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride

C10H10ClNO4 — CID 166000826

IUPACmethyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride
SMILESCOC(=O)C(=O)CC(=O)c1ccncc1.Cl
InChIInChI=1S/C10H9NO4.ClH/c1-15-10(14)9(13)6-8(12)7-2-4-11-5-3-7;/h2-5H,6H2,1H3;1H
InChIKeyAHZYQAHMCKOZJB-UHFFFAOYSA-N
MW243.65 g/mol
LogP0.82
Rot. Bonds4

About methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride

methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride (PubChem CID 166000826) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride
PubChem CID166000826
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Namemethyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride
SMILESCOC(=O)C(=O)CC(=O)c1ccncc1.Cl
InChIInChI=1S/C10H9NO4.ClH/c1-15-10(14)9(13)6-8(12)7-2-4-11-5-3-7;/h2-5H,6H2,1H3;1H
InChIKeyAHZYQAHMCKOZJB-UHFFFAOYSA-N
XLogP0.82
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 50.82
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride?
The IUPAC name of methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride (CID 166000826) is methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride.
What is the SMILES notation for methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride?
The canonical SMILES for methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride is COC(=O)C(=O)CC(=O)c1ccncc1.Cl.
What is the InChIKey of methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride?
The InChIKey is AHZYQAHMCKOZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4.ClH/c1-15-10(14)9(13)6-8(12)7-2-4-11-5-3-7;/h2-5H,6H2,1H3;1H.
What are the key properties of methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride?
methyl 2,4-dioxo-4-pyridin-4-ylbutanoate;hydrochloride has a molecular weight of 243.65 g/mol, XLogP of 0.82, 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-4-ylbutanoate;hydrochloride is sourced from PubChem (CID 166000826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).