(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

C22H17N3O6 — CID 71584436

IUPAC(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(9-15-5-3-7-19(11-15)24(28)29)22(27)18(14-23)10-16-6-4-8-20(12-16)25(30)31/h2-12H,1,13-14H2/b17-9+,18-10+
InChIKeyCDXLEFQOEJSRAZ-BEQMOXJMSA-N
MW419.39 g/mol
LogP3.57
Rot. Bonds5

About (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (PubChem CID 71584436) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
PubChem CID71584436
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(9-15-5-3-7-19(11-15)24(28)29)22(27)18(14-23)10-16-6-4-8-20(12-16)25(30)31/h2-12H,1,13-14H2/b17-9+,18-10+
InChIKeyCDXLEFQOEJSRAZ-BEQMOXJMSA-N
XLogP3.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (CID 71584436) is (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The InChIKey is CDXLEFQOEJSRAZ-BEQMOXJMSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(9-15-5-3-7-19(11-15)24(28)29)22(27)18(14-23)10-16-6-4-8-20(12-16)25(30)31/h2-12H,1,13-14H2/b17-9+,18-10+.
What are the key properties of (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one has a molecular weight of 419.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is sourced from PubChem (CID 71584436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).