ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate

C9H8N2O3 — CID 131027939

IUPACethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc(=O)c1C#N
InChIInChI=1S/C9H8N2O3/c1-2-14-9(13)8-6(5-10)7(12)3-4-11-8/h3-4H,2H2,1H3,(H,11,12)
InChIKeyIDAUZFKXCZAMHH-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.42
Rot. Bonds2

About ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate

ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate (PubChem CID 131027939) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate
PubChem CID131027939
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Nameethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc(=O)c1C#N
InChIInChI=1S/C9H8N2O3/c1-2-14-9(13)8-6(5-10)7(12)3-4-11-8/h3-4H,2H2,1H3,(H,11,12)
InChIKeyIDAUZFKXCZAMHH-UHFFFAOYSA-N
XLogP0.42
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-nitroso-1H-pyrrole-2-carboxylate
CID 148773975
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
2-amino-4-oxo-1H-pyridine-3-carbonitrile
CID 22020907
ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 133093183
ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate
CID 79324734
ethyl 4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 123135299
ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 2727486
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 2-oxo-3-propyl-1H-pyridine-4-carboxylate
CID 151936228

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate (CID 131027939) is ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate is CCOC(=O)c1[nH]ccc(=O)c1C#N.
What is the InChIKey of ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is IDAUZFKXCZAMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-2-14-9(13)8-6(5-10)7(12)3-4-11-8/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate?
ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 192.17 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 131027939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).