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

C19H15N3O5 — CID 5469266

IUPAC(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-10,20H,11-12H2/b15-9+,16-10+
InChIKeyYUYPWAMLWZVHAE-KAVGSWPWSA-N
MW365.35 g/mol
LogP3.14
Rot. Bonds4

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

(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 5469266) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
PubChem CID5469266
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-10,20H,11-12H2/b15-9+,16-10+
InChIKeyYUYPWAMLWZVHAE-KAVGSWPWSA-N
XLogP3.14
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
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[(4-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one (CID 5469266) is (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is YUYPWAMLWZVHAE-KAVGSWPWSA-N. The full InChI is InChI=1S/C19H15N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-10,20H,11-12H2/b15-9+,16-10+.
What are the key properties of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 365.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 5469266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).