2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile

C18H14N6O3 — CID 169340202

IUPAC2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile
SMILESCC(=NOc1cc(NN=C(C#N)C#N)cc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C18H14N6O3/c1-12-3-5-14(6-4-12)13(2)23-27-18-8-15(7-17(9-18)24(25)26)21-22-16(10-19)11-20/h3-9,21H,1-2H3
InChIKeyCLELUZIJGPIYKB-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.52
Rot. Bonds6

About 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile

2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile (PubChem CID 169340202) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile
PubChem CID169340202
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile
SMILESCC(=NOc1cc(NN=C(C#N)C#N)cc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C18H14N6O3/c1-12-3-5-14(6-4-12)13(2)23-27-18-8-15(7-17(9-18)24(25)26)21-22-16(10-19)11-20/h3-9,21H,1-2H3
InChIKeyCLELUZIJGPIYKB-UHFFFAOYSA-N
XLogP3.52
TPSA136.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', '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'}

Analyze 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine
CID 169325797
(Z)-1-(4-chlorophenyl)-N-(3,5-dinitrophenoxy)ethanimine
CID 23584012
1-(4-methylphenyl)-N-(3-nitro-5-pyrrolidin-1-ylphenoxy)ethanimine
CID 168514294
2-[(3-nitro-5-pyridin-3-yloxyphenyl)hydrazinylidene]propanedinitrile
CID 169339184
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
CID 169339348
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile
CID 168543167
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537794
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile (CID 169340202) is 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile is CC(=NOc1cc(NN=C(C#N)C#N)cc([N+](=O)[O-])c1)c1ccc(C)cc1.
What is the InChIKey of 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile?
The InChIKey is CLELUZIJGPIYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-12-3-5-14(6-4-12)13(2)23-27-18-8-15(7-17(9-18)24(25)26)21-22-16(10-19)11-20/h3-9,21H,1-2H3.
What are the key properties of 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile?
2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile has a molecular weight of 362.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).