(3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one

C19H16FN3O3 — CID 155529921

IUPAC(3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)C1
InChIInChI=1S/C19H16FN3O3/c1-22-11-15(7-13-3-2-6-21-10-13)19(24)16(12-22)8-14-9-17(23(25)26)4-5-18(14)20/h2-10H,11-12H2,1H3/b15-7+,16-8+
InChIKeyFKLTXCOMXDZOLZ-BGPOSVGRSA-N
MW353.35 g/mol
LogP3.11
Rot. Bonds3

About (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one

(3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (PubChem CID 155529921) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
PubChem CID155529921
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name(3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)C1
InChIInChI=1S/C19H16FN3O3/c1-22-11-15(7-13-3-2-6-21-10-13)19(24)16(12-22)8-14-9-17(23(25)26)4-5-18(14)20/h2-10H,11-12H2,1H3/b15-7+,16-8+
InChIKeyFKLTXCOMXDZOLZ-BGPOSVGRSA-N
XLogP3.11
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (CID 155529921) is (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is CN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)C1.
What is the InChIKey of (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The InChIKey is FKLTXCOMXDZOLZ-BGPOSVGRSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-22-11-15(7-13-3-2-6-21-10-13)19(24)16(12-22)8-14-9-17(23(25)26)4-5-18(14)20/h2-10H,11-12H2,1H3/b15-7+,16-8+.
What are the key properties of (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
(3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one has a molecular weight of 353.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(2-fluoro-5-nitrophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 155529921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).