ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate

C14H19NO3 — CID 13122730

IUPACethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C2CCCCC2=O)C=C1
InChIInChI=1S/C14H19NO3/c1-2-18-14(17)15-9-7-11(8-10-15)12-5-3-4-6-13(12)16/h7-12H,2-6H2,1H3
InChIKeyUXYQUZNPKKEYBW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.86
Rot. Bonds2

About ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate

ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate (PubChem CID 13122730) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate
PubChem CID13122730
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C2CCCCC2=O)C=C1
InChIInChI=1S/C14H19NO3/c1-2-18-14(17)15-9-7-11(8-10-15)12-5-3-4-6-13(12)16/h7-12H,2-6H2,1H3
InChIKeyUXYQUZNPKKEYBW-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate (CID 13122730) is ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(C2CCCCC2=O)C=C1.
What is the InChIKey of ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate?
The InChIKey is UXYQUZNPKKEYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-14(17)15-9-7-11(8-10-15)12-5-3-4-6-13(12)16/h7-12H,2-6H2,1H3.
What are the key properties of ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate?
ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxocyclohexyl)-4H-pyridine-1-carboxylate is sourced from PubChem (CID 13122730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).