methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate

C9H9NO4 — CID 82657167

IUPACmethyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate
SMILESCOC(=O)CC(=O)c1cc(=O)cc[nH]1
InChIInChI=1S/C9H9NO4/c1-14-9(13)5-8(12)7-4-6(11)2-3-10-7/h2-4H,5H2,1H3,(H,10,11)
InChIKeyDAFLLCIJAHXHRM-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.12
Rot. Bonds3

About methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate

methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate (PubChem CID 82657167) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate
PubChem CID82657167
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate
SMILESCOC(=O)CC(=O)c1cc(=O)cc[nH]1
InChIInChI=1S/C9H9NO4/c1-14-9(13)5-8(12)7-4-6(11)2-3-10-7/h2-4H,5H2,1H3,(H,10,11)
InChIKeyDAFLLCIJAHXHRM-UHFFFAOYSA-N
XLogP0.12
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylpentanoyl)-1H-pyridin-4-one
CID 144527814
methyl 4-(4-oxo-1H-pyridin-2-yl)but-3-enoate
CID 170500382
CID 171092005
CID 171092005
N-(2-methylpropyl)-4-oxo-1H-pyridine-2-carboxamide
CID 110848373
propan-2-yl 4-oxo-1H-pyridine-2-carboxylate
CID 172999813
ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate
CID 174252831
butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyridin-4-one
CID 110856456
CID 59759171
CID 59759171
methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate
CID 82666291
N-butyl-N-methyl-4-oxo-1H-pyridine-2-carboxamide
CID 110855738
4-oxo-1H-pyridine-2-carbothioamide
CID 62926463

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate?
The IUPAC name of methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate (CID 82657167) is methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate?
The canonical SMILES for methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate is COC(=O)CC(=O)c1cc(=O)cc[nH]1.
What is the InChIKey of methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate?
The InChIKey is DAFLLCIJAHXHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-14-9(13)5-8(12)7-4-6(11)2-3-10-7/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate?
methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate has a molecular weight of 195.17 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate is sourced from PubChem (CID 82657167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).