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

C10H13NO3 — CID 90255267

IUPACbutyl 4-oxo-1H-pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(=O)cc[nH]1
InChIInChI=1S/C10H13NO3/c1-2-3-6-14-10(13)9-7-8(12)4-5-11-9/h4-5,7H,2-3,6H2,1H3,(H,11,12)
InChIKeyASJMGLGKLCWQQG-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.33
Rot. Bonds4

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

butyl 4-oxo-1H-pyridine-2-carboxylate (PubChem CID 90255267) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is butyl 4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxo-1H-pyridine-2-carboxylate
PubChem CID90255267
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namebutyl 4-oxo-1H-pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(=O)cc[nH]1
InChIInChI=1S/C10H13NO3/c1-2-3-6-14-10(13)9-7-8(12)4-5-11-9/h4-5,7H,2-3,6H2,1H3,(H,11,12)
InChIKeyASJMGLGKLCWQQG-UHFFFAOYSA-N
XLogP1.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octadecyl 4-oxo-1H-pyridine-2-carboxylate
CID 58805835
ethoxycarbonyl 4-oxo-1H-pyridine-2-carboxylate
CID 174252831
butyl 1H-imidazole-5-carboxylate
CID 22988126
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
butyl 1H-indole-2-carboxylate
CID 54052397
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate
CID 119084000
butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate
CID 70591048
dibutyl benzene-1,2-dicarboxylate
CID 69108201
hexyl 1H-indole-5-carboxylate
CID 90708672
butyl 4-hydroxythiophene-2-carboxylate
CID 172999954
butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
CID 141357362

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of butyl 4-oxo-1H-pyridine-2-carboxylate (CID 90255267) is butyl 4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for butyl 4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for butyl 4-oxo-1H-pyridine-2-carboxylate is CCCCOC(=O)c1cc(=O)cc[nH]1.
What is the InChIKey of butyl 4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is ASJMGLGKLCWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-3-6-14-10(13)9-7-8(12)4-5-11-9/h4-5,7H,2-3,6H2,1H3,(H,11,12).
What are the key properties of butyl 4-oxo-1H-pyridine-2-carboxylate?
butyl 4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 90255267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).