ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate

C12H14N2O3 — CID 74376984

IUPACethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate
SMILESCCCC1=NC(=O)C(C#N)C(C(=O)OCC)=C1
InChIInChI=1S/C12H14N2O3/c1-3-5-8-6-9(12(16)17-4-2)10(7-13)11(15)14-8/h6,10H,3-5H2,1-2H3
InChIKeyLMSVBRQNPASSIR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.40
Rot. Bonds4

About ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate

ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate (PubChem CID 74376984) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate
PubChem CID74376984
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate
SMILESCCCC1=NC(=O)C(C#N)C(C(=O)OCC)=C1
InChIInChI=1S/C12H14N2O3/c1-3-5-8-6-9(12(16)17-4-2)10(7-13)11(15)14-8/h6,10H,3-5H2,1-2H3
InChIKeyLMSVBRQNPASSIR-UHFFFAOYSA-N
XLogP1.40
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate (CID 74376984) is ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate is CCCC1=NC(=O)C(C#N)C(C(=O)OCC)=C1.
What is the InChIKey of ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate?
The InChIKey is LMSVBRQNPASSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-5-8-6-9(12(16)17-4-2)10(7-13)11(15)14-8/h6,10H,3-5H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate?
ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-oxo-6-propyl-3H-pyridine-4-carboxylate is sourced from PubChem (CID 74376984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).