(3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one

C11H12N2O — CID 141437011

IUPAC(3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one
SMILESO=C1NCCC/C1=C\c1ccccn1
InChIInChI=1S/C11H12N2O/c14-11-9(4-3-7-13-11)8-10-5-1-2-6-12-10/h1-2,5-6,8H,3-4,7H2,(H,13,14)/b9-8+
InChIKeyFWDBRDRHVOPKCT-CMDGGOBGSA-N
MW188.23 g/mol
LogP1.38
Rot. Bonds1

About (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one

(3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one (PubChem CID 141437011) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one
PubChem CID141437011
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name(3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one
SMILESO=C1NCCC/C1=C\c1ccccn1
InChIInChI=1S/C11H12N2O/c14-11-9(4-3-7-13-11)8-10-5-1-2-6-12-10/h1-2,5-6,8H,3-4,7H2,(H,13,14)/b9-8+
InChIKeyFWDBRDRHVOPKCT-CMDGGOBGSA-N
XLogP1.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-(pyridin-2-ylmethylidene)piperidin-2-one?
The IUPAC name of (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one (CID 141437011) is (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one.
What is the SMILES notation for (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one?
The canonical SMILES for (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one is O=C1NCCC/C1=C\c1ccccn1.
What is the InChIKey of (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one?
The InChIKey is FWDBRDRHVOPKCT-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H12N2O/c14-11-9(4-3-7-13-11)8-10-5-1-2-6-12-10/h1-2,5-6,8H,3-4,7H2,(H,13,14)/b9-8+.
What are the key properties of (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one?
(3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one has a molecular weight of 188.23 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one is sourced from PubChem (CID 141437011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).