4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile

C20H17N3O — CID 155528174

IUPAC4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile
SMILESCN1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C20H17N3O/c1-23-13-18(9-15-4-6-16(11-21)7-5-15)20(24)19(14-23)10-17-3-2-8-22-12-17/h2-10,12H,13-14H2,1H3/b18-9+,19-10+
InChIKeyLNJPBJSFLAOROW-VNIJRHKQSA-N
MW315.38 g/mol
LogP2.93
Rot. Bonds2

About 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile (PubChem CID 155528174) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile
PubChem CID155528174
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile
SMILESCN1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C20H17N3O/c1-23-13-18(9-15-4-6-16(11-21)7-5-15)20(24)19(14-23)10-17-3-2-8-22-12-17/h2-10,12H,13-14H2,1H3/b18-9+,19-10+
InChIKeyLNJPBJSFLAOROW-VNIJRHKQSA-N
XLogP2.93
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile (CID 155528174) is 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile is CN1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is LNJPBJSFLAOROW-VNIJRHKQSA-N. The full InChI is InChI=1S/C20H17N3O/c1-23-13-18(9-15-4-6-16(11-21)7-5-15)20(24)19(14-23)10-17-3-2-8-22-12-17/h2-10,12H,13-14H2,1H3/b18-9+,19-10+.
What are the key properties of 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 155528174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).