ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate

C9H9NO5 — CID 174252831

IUPACethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)OC(=O)c1cc(=O)cc[nH]1
InChIInChI=1S/C9H9NO5/c1-2-14-9(13)15-8(12)7-5-6(11)3-4-10-7/h3-5H,2H2,1H3,(H,10,11)
InChIKeyBQENJHDPUKFROI-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.69
Rot. Bonds2

About ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate

ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate (PubChem CID 174252831) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate
PubChem CID174252831
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Nameethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)OC(=O)c1cc(=O)cc[nH]1
InChIInChI=1S/C9H9NO5/c1-2-14-9(13)15-8(12)7-5-6(11)3-4-10-7/h3-5H,2H2,1H3,(H,10,11)
InChIKeyBQENJHDPUKFROI-UHFFFAOYSA-N
XLogP0.69
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
octadecyl 4-oxo-1H-pyridine-2-carboxylate
CID 58805835
ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate
CID 119084000
propan-2-yl 4-oxo-1H-pyridine-2-carboxylate
CID 172999813
methyl 3-oxo-3-(4-oxo-1H-pyridin-2-yl)propanoate
CID 82657167
2-(3-methylpentanoyl)-1H-pyridin-4-one
CID 144527814
ethyl 4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 123135299
4-oxo-1H-pyridine-2-carbothioamide
CID 62926463
ethyl 3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 54697099
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
N-(2-methylpropyl)-4-oxo-1H-pyridine-2-carboxamide
CID 110848373

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate (CID 174252831) is ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate is CCOC(=O)OC(=O)c1cc(=O)cc[nH]1.
What is the InChIKey of ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is BQENJHDPUKFROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-2-14-9(13)15-8(12)7-5-6(11)3-4-10-7/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate?
ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 211.17 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 174252831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).