N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline

C16H16N4O5 — CID 134094248

IUPACN-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
SMILESCCOC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O5/c1-2-25-11-15(12-6-4-3-5-7-12)18-17-14-9-8-13(19(21)22)10-16(14)20(23)24/h3-10,17H,2,11H2,1H3/b18-15-
InChIKeyRCQXCDKKTMHXRT-SDXDJHTJSA-N
MW344.33 g/mol
LogP3.36
Rot. Bonds8

About N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline

N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline (PubChem CID 134094248) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
PubChem CID134094248
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC NameN-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
SMILESCCOC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O5/c1-2-25-11-15(12-6-4-3-5-7-12)18-17-14-9-8-13(19(21)22)10-16(14)20(23)24/h3-10,17H,2,11H2,1H3/b18-15-
InChIKeyRCQXCDKKTMHXRT-SDXDJHTJSA-N
XLogP3.36
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
CID 3618074
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
CID 5478191
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
CID 9499650
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
CID 92652605
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 98045045
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline (CID 134094248) is N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline is CCOC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline?
The InChIKey is RCQXCDKKTMHXRT-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-2-25-11-15(12-6-4-3-5-7-12)18-17-14-9-8-13(19(21)22)10-16(14)20(23)24/h3-10,17H,2,11H2,1H3/b18-15-.
What are the key properties of N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline?
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline has a molecular weight of 344.33 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 134094248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).