(2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one

C20H17N3O5 — CID 167344976

IUPAC(2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
SMILESC[C@@H]1NC/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O5/c1-13-19(11-15-4-8-18(9-5-15)23(27)28)20(24)16(12-21-13)10-14-2-6-17(7-3-14)22(25)26/h2-11,13,21H,12H2,1H3/b16-10+,19-11+/t13-/m0/s1
InChIKeyDFKVAEDMKDIHKF-FJIXDIQWSA-N
MW379.37 g/mol
LogP3.53
Rot. Bonds4

About (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one

(2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 167344976) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
PubChem CID167344976
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name(2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
SMILESC[C@@H]1NC/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O5/c1-13-19(11-15-4-8-18(9-5-15)23(27)28)20(24)16(12-21-13)10-14-2-6-17(7-3-14)22(25)26/h2-11,13,21H,12H2,1H3/b16-10+,19-11+/t13-/m0/s1
InChIKeyDFKVAEDMKDIHKF-FJIXDIQWSA-N
XLogP3.53
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.53
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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Related Compounds

(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
CID 25198631
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98392647
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992

Frequently Asked Questions

What is the IUPAC name of (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one (CID 167344976) is (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one is C[C@@H]1NC/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is DFKVAEDMKDIHKF-FJIXDIQWSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-13-19(11-15-4-8-18(9-5-15)23(27)28)20(24)16(12-21-13)10-14-2-6-17(7-3-14)22(25)26/h2-11,13,21H,12H2,1H3/b16-10+,19-11+/t13-/m0/s1.
What are the key properties of (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
(2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 379.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 167344976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).