(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one

C13H16N2O — CID 110540698

IUPAC(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCCN1CCC(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C13H16N2O/c1-2-15-7-5-13(16)12(10-15)8-11-4-3-6-14-9-11/h3-4,6,8-9H,2,5,7,10H2,1H3/b12-8+
InChIKeyXSQCMDJANDEEPO-XYOKQWHBSA-N
MW216.28 g/mol
LogP1.76
Rot. Bonds2

About (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one

(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one (PubChem CID 110540698) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one
PubChem CID110540698
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCCN1CCC(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C13H16N2O/c1-2-15-7-5-13(16)12(10-15)8-11-4-3-6-14-9-11/h3-4,6,8-9H,2,5,7,10H2,1H3/b12-8+
InChIKeyXSQCMDJANDEEPO-XYOKQWHBSA-N
XLogP1.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one (CID 110540698) is (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one is CCN1CCC(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one?
The InChIKey is XSQCMDJANDEEPO-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-15-7-5-13(16)12(10-15)8-11-4-3-6-14-9-11/h3-4,6,8-9H,2,5,7,10H2,1H3/b12-8+.
What are the key properties of (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one?
(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one has a molecular weight of 216.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 110540698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).