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

C21H17N3O6 — CID 123323719

IUPAC1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
SMILESCC(=O)N1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H17N3O6/c1-14(25)22-12-17(10-15-2-6-19(7-3-15)23(27)28)21(26)18(13-22)11-16-4-8-20(9-5-16)24(29)30/h2-11H,12-13H2,1H3
InChIKeyCWENHGGHLARZOT-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.40
Rot. Bonds4

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

1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 123323719) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
PubChem CID123323719
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
SMILESCC(=O)N1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H17N3O6/c1-14(25)22-12-17(10-15-2-6-19(7-3-15)23(27)28)21(26)18(13-22)11-16-4-8-20(9-5-16)24(29)30/h2-11H,12-13H2,1H3
InChIKeyCWENHGGHLARZOT-UHFFFAOYSA-N
XLogP3.40
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.40
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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Related Compounds

(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6368502
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
1-acetyl-3,5-dibenzylidenepiperidin-4-one;N-methylmethanamine
CID 67567619
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid
CID 42630858
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one (CID 123323719) is 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one is CC(=O)N1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is CWENHGGHLARZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-14(25)22-12-17(10-15-2-6-19(7-3-15)23(27)28)21(26)18(13-22)11-16-4-8-20(9-5-16)24(29)30/h2-11H,12-13H2,1H3.
What are the key properties of 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one?
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 407.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 123323719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).