ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate

C9H11NO3 — CID 824655

IUPACethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc(C)c1=O
InChIInChI=1S/C9H11NO3/c1-3-13-9(12)7-5-10-4-6(2)8(7)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyUNVCYLASXVDALL-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.86
Rot. Bonds2

About ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate

ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 824655) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
PubChem CID824655
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc(C)c1=O
InChIInChI=1S/C9H11NO3/c1-3-13-9(12)7-5-10-4-6(2)8(7)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyUNVCYLASXVDALL-UHFFFAOYSA-N
XLogP0.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 119084145
ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate
CID 70398310
ethyl 5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 66771917
ethyl 1-methyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135692708
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 8-oxo-5H-pyrido[2,3-b]pyrazine-7-carboxylate
CID 16740433
ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
3,5-dimethyl-1H-pyridin-4-one;ethane
CID 144580025
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355
2-(dimethylamino)ethyl 4-methyl-1H-pyrrole-3-carboxylate
CID 20795956
CID 123677872
CID 123677872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate (CID 824655) is ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]cc(C)c1=O.
What is the InChIKey of ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is UNVCYLASXVDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-13-9(12)7-5-10-4-6(2)8(7)11/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate?
ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 824655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).