2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one

C18H13N3O4 — CID 2884314

IUPAC2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one
SMILESCC(=O)C1C(=O)c2ccccc2C1=NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O4/c1-11(22)16-17(14-4-2-3-5-15(14)18(16)23)20-19-10-12-6-8-13(9-7-12)21(24)25/h2-10,16H,1H3
InChIKeyONBYYVQNVSXIPG-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.82
Rot. Bonds4

About 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one

2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one (PubChem CID 2884314) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one.

Molecular Properties

Compound Name2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one
PubChem CID2884314
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one
SMILESCC(=O)C1C(=O)c2ccccc2C1=NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O4/c1-11(22)16-17(14-4-2-3-5-15(14)18(16)23)20-19-10-12-6-8-13(9-7-12)21(24)25/h2-10,16H,1H3
InChIKeyONBYYVQNVSXIPG-UHFFFAOYSA-N
XLogP2.82
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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

(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
(3Z)-3-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135603924
(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one
CID 6544582
(E)-N-[(E)-(4-methylphenyl)methylideneamino]-1-(4-nitrophenyl)ethanimine
CID 139599982
3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 4176872
(2E)-5-methyl-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135631928
(2E,5R)-5-methyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135903534
2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione
CID 50994550
N'-[(4-nitrophenyl)methylideneamino]benzenecarboximidamide
CID 70171064
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one?
The IUPAC name of 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one (CID 2884314) is 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one.
What is the SMILES notation for 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one?
The canonical SMILES for 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one is CC(=O)C1C(=O)c2ccccc2C1=NN=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one?
The InChIKey is ONBYYVQNVSXIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-11(22)16-17(14-4-2-3-5-15(14)18(16)23)20-19-10-12-6-8-13(9-7-12)21(24)25/h2-10,16H,1H3.
What are the key properties of 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one?
2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one has a molecular weight of 335.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one is sourced from PubChem (CID 2884314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).