(3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one

C21H19N3O5 — CID 2407344

IUPAC(3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one
SMILESCCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H19N3O5/c1-2-22-13-17(9-15-5-3-7-19(11-15)23(26)27)21(25)18(14-22)10-16-6-4-8-20(12-16)24(28)29/h3-12H,2,13-14H2,1H3/b17-9+,18-10+
InChIKeyISTYUYUNBPSMOU-BEQMOXJMSA-N
MW393.40 g/mol
LogP3.87
Rot. Bonds5

About (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one

(3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 2407344) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one
PubChem CID2407344
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one
SMILESCCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H19N3O5/c1-2-22-13-17(9-15-5-3-7-19(11-15)23(26)27)21(25)18(14-22)10-16-6-4-8-20(12-16)24(28)29/h3-12H,2,13-14H2,1H3/b17-9+,18-10+
InChIKeyISTYUYUNBPSMOU-BEQMOXJMSA-N
XLogP3.87
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.87
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)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one (CID 2407344) is (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one is CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is ISTYUYUNBPSMOU-BEQMOXJMSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-2-22-13-17(9-15-5-3-7-19(11-15)23(26)27)21(25)18(14-22)10-16-6-4-8-20(12-16)24(28)29/h3-12H,2,13-14H2,1H3/b17-9+,18-10+.
What are the key properties of (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 393.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-ethyl-3,5-bis[(3-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 2407344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).