(NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate

C21H16N4O4 — CID 118719131

IUPAC(NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate
SMILESO=C(C[n+]1cccc(/C([O-])=N/N=C/c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIInChI=1S/C21H16N4O4/c26-20(17-7-2-1-3-8-17)15-24-11-5-9-18(14-24)21(27)23-22-13-16-6-4-10-19(12-16)25(28)29/h1-14H,15H2/b22-13+
InChIKeyLJUQRVWDEHQHIQ-LPYMAVHISA-N
MW388.38 g/mol
LogP1.91
Rot. Bonds7

About (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate

(NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate (PubChem CID 118719131) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate.

Molecular Properties

Compound Name(NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate
PubChem CID118719131
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name(NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate
SMILESO=C(C[n+]1cccc(/C([O-])=N/N=C/c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIInChI=1S/C21H16N4O4/c26-20(17-7-2-1-3-8-17)15-24-11-5-9-18(14-24)21(27)23-22-13-16-6-4-10-19(12-16)25(28)29/h1-14H,15H2/b22-13+
InChIKeyLJUQRVWDEHQHIQ-LPYMAVHISA-N
XLogP1.91
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
1-hydroxy-2-[(3-nitrophenyl)methylideneamino]guanidine
CID 3664768
N-[[[(3-nitrophenyl)methylideneamino]-phenylmethylidene]amino]benzamide
CID 6611756
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392

Frequently Asked Questions

What is the IUPAC name of (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate?
The IUPAC name of (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate (CID 118719131) is (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate.
What is the SMILES notation for (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate?
The canonical SMILES for (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate is O=C(C[n+]1cccc(/C([O-])=N/N=C/c2cccc([N+](=O)[O-])c2)c1)c1ccccc1.
What is the InChIKey of (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate?
The InChIKey is LJUQRVWDEHQHIQ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H16N4O4/c26-20(17-7-2-1-3-8-17)15-24-11-5-9-18(14-24)21(27)23-22-13-16-6-4-10-19(12-16)25(28)29/h1-14H,15H2/b22-13+.
What are the key properties of (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate?
(NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate has a molecular weight of 388.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate is sourced from PubChem (CID 118719131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).