3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione

C17H12N4O4 — CID 3401142

IUPAC3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
SMILESO=c1[nH]c(=Cc2ccccn2)c(=O)[nH]c1=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O4/c22-16-14(9-11-4-6-13(7-5-11)21(24)25)19-17(23)15(20-16)10-12-3-1-2-8-18-12/h1-10H,(H,19,23)(H,20,22)
InChIKeyHKGHKABBIZKCCM-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.02
Rot. Bonds3

About 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione

3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione (PubChem CID 3401142) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
PubChem CID3401142
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
SMILESO=c1[nH]c(=Cc2ccccn2)c(=O)[nH]c1=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O4/c22-16-14(9-11-4-6-13(7-5-11)21(24)25)19-17(23)15(20-16)10-12-3-1-2-8-18-12/h1-10H,(H,19,23)(H,20,22)
InChIKeyHKGHKABBIZKCCM-UHFFFAOYSA-N
XLogP0.02
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z,6Z)-3-[(4-nitrophenyl)methylidene]-6-[(4-prop-1-en-2-yl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
CID 89117515
(3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
CID 102222772
(3E,6E)-3,6-dibenzylidenepiperazine-2,5-dione
CID 6992142
(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
CID 21031428
(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 6533590
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
(3Z)-3-[(4-nitrophenyl)methylidene]isoindol-1-one
CID 12525674
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
3,6-bis[(4-chlorophenyl)methylidene]piperazine-2,5-dione
CID 3830190
3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one
CID 131878309
N-(2-nitrophenyl)-1-pyridin-2-ylmethanimine
CID 13423752

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione (CID 3401142) is 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione is O=c1[nH]c(=Cc2ccccn2)c(=O)[nH]c1=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione?
The InChIKey is HKGHKABBIZKCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c22-16-14(9-11-4-6-13(7-5-11)21(24)25)19-17(23)15(20-16)10-12-3-1-2-8-18-12/h1-10H,(H,19,23)(H,20,22).
What are the key properties of 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione?
3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione has a molecular weight of 336.31 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 3401142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).