(2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one

C13H15NO — CID 129407998

IUPAC(2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one
SMILESC/C=C1/C[C@@H](c2ccncc2)CCC1=O
InChIInChI=1S/C13H15NO/c1-2-10-9-12(3-4-13(10)15)11-5-7-14-8-6-11/h2,5-8,12H,3-4,9H2,1H3/b10-2-/t12-/m0/s1
InChIKeyVGKJXKFOOYIGOL-RYWPHHQMSA-N
MW201.27 g/mol
LogP2.86
Rot. Bonds1

About (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one

(2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one (PubChem CID 129407998) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one
PubChem CID129407998
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one
SMILESC/C=C1/C[C@@H](c2ccncc2)CCC1=O
InChIInChI=1S/C13H15NO/c1-2-10-9-12(3-4-13(10)15)11-5-7-14-8-6-11/h2,5-8,12H,3-4,9H2,1H3/b10-2-/t12-/m0/s1
InChIKeyVGKJXKFOOYIGOL-RYWPHHQMSA-N
XLogP2.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylidenecyclobutyl)pyridine
CID 76851339
5-pyridin-4-ylpyrrolidin-2-one
CID 130009175
4-pyridin-4-ylcyclohexane-1,2,3-trione
CID 70428350
cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one
CID 129407996
5-ethylidene-1-pyridin-4-yl-1,4,7,8,9,10-hexahydrocyclohepta[e]indazol-6-one
CID 90003150
4-(4-propan-2-ylcyclohexyl)pyridine
CID 140629091
(2Z)-2-[(2-methoxyphenyl)methylidene]-4-pyridin-2-ylcyclohexan-1-one
CID 68643083
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
CID 10198794
nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate
CID 163471099
(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327263
3-pyridin-4-ylpyrrolidine-1-carbaldehyde
CID 89171027

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one?
The IUPAC name of (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one (CID 129407998) is (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one.
What is the SMILES notation for (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one?
The canonical SMILES for (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one is C/C=C1/C[C@@H](c2ccncc2)CCC1=O.
What is the InChIKey of (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one?
The InChIKey is VGKJXKFOOYIGOL-RYWPHHQMSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-10-9-12(3-4-13(10)15)11-5-7-14-8-6-11/h2,5-8,12H,3-4,9H2,1H3/b10-2-/t12-/m0/s1.
What are the key properties of (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one?
(2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one is sourced from PubChem (CID 129407998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).