(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione

C13H11N3O5 — CID 5392142

IUPAC(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H11N3O5/c1-8(17)15-7-12(18)14-11(13(15)19)6-9-3-2-4-10(5-9)16(20)21/h2-6H,7H2,1H3,(H,14,18)/b11-6+
InChIKeyVKMZKJJOKKTDRY-IZZDOVSWSA-N
MW289.25 g/mol
LogP0.44
Rot. Bonds2

About (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione

(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione (PubChem CID 5392142) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
PubChem CID5392142
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H11N3O5/c1-8(17)15-7-12(18)14-11(13(15)19)6-9-3-2-4-10(5-9)16(20)21/h2-6H,7H2,1H3,(H,14,18)/b11-6+
InChIKeyVKMZKJJOKKTDRY-IZZDOVSWSA-N
XLogP0.44
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
CID 14194855
1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 54072145
(5E)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 5467828
3-(4-chlorophenyl)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 3066797
(5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547022
(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180842
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
CID 54712850
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione (CID 5392142) is (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione?
The InChIKey is VKMZKJJOKKTDRY-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8(17)15-7-12(18)14-11(13(15)19)6-9-3-2-4-10(5-9)16(20)21/h2-6H,7H2,1H3,(H,14,18)/b11-6+.
What are the key properties of (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione?
(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione has a molecular weight of 289.25 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 5392142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).