4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile

C14H14N2O — CID 102232479

IUPAC4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile
SMILESCN1CCC(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H14N2O/c1-16-7-6-14(17)13(10-16)8-11-2-4-12(9-15)5-3-11/h2-5,8H,6-7,10H2,1H3/b13-8+
InChIKeyRRGQWVRAXVIPMH-MDWZMJQESA-N
MW226.28 g/mol
LogP1.85
Rot. Bonds1

About 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile

4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile (PubChem CID 102232479) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile
PubChem CID102232479
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile
SMILESCN1CCC(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H14N2O/c1-16-7-6-14(17)13(10-16)8-11-2-4-12(9-15)5-3-11/h2-5,8H,6-7,10H2,1H3/b13-8+
InChIKeyRRGQWVRAXVIPMH-MDWZMJQESA-N
XLogP1.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.85
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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Related Compounds

(E)-1-phenyl-5-piperidin-1-ylpent-1-en-3-one
CID 5906240
(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 2265530
4-Piperidinone, 1-methyl-3,5-bis(3-phenyl-2-propenylidene)-
CID 370648
4-[(E)-[(5E)-1-methyl-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-3-ylidene]methyl]benzonitrile
CID 145959264
4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145963528
4-[3-(4-Methylpiperazino)-3-oxo-1-propenyl]benzenecarbonitrile
CID 678137
(3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 5386934
4-[(4-Oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[(E)-[(5E)-5-[(4-fluorophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145951729
4-[(E)-5-morpholin-4-yl-3-oxopent-1-enyl]benzonitrile;hydrochloride
CID 12842144
(3E,5E)-3,5-dibenzylidene-1-ethylpiperidin-4-one
CID 1584228
4-{[5-(4-Cyanobenzylidene)-1-methyl-4-oxo-3-piperidinylidene]methyl}benzonitrile
CID 27112121

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile (CID 102232479) is 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile is CN1CCC(=O)/C(=C/c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile?
The InChIKey is RRGQWVRAXVIPMH-MDWZMJQESA-N. The full InChI is InChI=1S/C14H14N2O/c1-16-7-6-14(17)13(10-16)8-11-2-4-12(9-15)5-3-11/h2-5,8H,6-7,10H2,1H3/b13-8+.
What are the key properties of 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile?
4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile is sourced from PubChem (CID 102232479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).