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

C20H17N3O5 — CID 10619701

IUPAC(3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
SMILESCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H17N3O5/c1-21-12-16(10-14-2-6-18(7-3-14)22(25)26)20(24)17(13-21)11-15-4-8-19(9-5-15)23(27)28/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKeyRZSZIUWKHOTPLG-OTYYAQKOSA-N
MW379.37 g/mol
LogP3.48
Rot. Bonds4

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

(3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 10619701) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
PubChem CID10619701
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name(3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
SMILESCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H17N3O5/c1-21-12-16(10-14-2-6-18(7-3-14)22(25)26)20(24)17(13-21)11-15-4-8-19(9-5-15)23(27)28/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKeyRZSZIUWKHOTPLG-OTYYAQKOSA-N
XLogP3.48
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.48
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-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one (CID 10619701) is (3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one is CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is RZSZIUWKHOTPLG-OTYYAQKOSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-21-12-16(10-14-2-6-18(7-3-14)22(25)26)20(24)17(13-21)11-15-4-8-19(9-5-15)23(27)28/h2-11H,12-13H2,1H3/b16-10+,17-11+.
What are the key properties of (3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 379.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 10619701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).