2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline

C14H12N4O4 — CID 5352216

IUPAC2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C/Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O4/c19-17(20)12-6-7-13(14(10-12)18(21)22)16-15-9-8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2/b15-9+
InChIKeyQYBYRPHXHXLZGL-OQLLNIDSSA-N
MW300.27 g/mol
LogP3.14
Rot. Bonds6

About 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline

2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline (PubChem CID 5352216) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline
PubChem CID5352216
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C/Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O4/c19-17(20)12-6-7-13(14(10-12)18(21)22)16-15-9-8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2/b15-9+
InChIKeyQYBYRPHXHXLZGL-OQLLNIDSSA-N
XLogP3.14
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Cyclohexanone 2,4-dinitrophenylhydrazone
CID 74117
Benzaldehyde, 2-(4-nitrophenyl)hydrazone
CID 6436771
2-Butanone, (2,4-dinitrophenyl)hydrazone
CID 9562263
3-Pentanone, (2,4-dinitrophenyl)hydrazone
CID 219591
N-Benzylidene-N'-(2-nitro-phenyl)-hydrazine
CID 5331559
(2,4-dinitrophenyl)-[(E)-1,2,3-trimethylbutylideneamino]amine
CID 9589563
Ethanal-2,4-dinitrophenylhydrazone
CID 5367495
Acetaldehyde, 2,4-dinitrophenylhydrazone
CID 70553
Benzophenone (2,4-Dinitrophenyl)Hydrazone
CID 221492
p-Tolualdehyde 2,4-Dinitrophenylhydrazone
CID 9561795
Isobutyraldehyde 2,4-Dinitrophenylhydrazone
CID 9568083
2,4-dinitro-N-(prop-2-enylideneamino)aniline
CID 9568683

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline (CID 5352216) is 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C/Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline?
The InChIKey is QYBYRPHXHXLZGL-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N4O4/c19-17(20)12-6-7-13(14(10-12)18(21)22)16-15-9-8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2/b15-9+.
What are the key properties of 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline?
2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline has a molecular weight of 300.27 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(E)-2-phenylethylideneamino]aniline is sourced from PubChem (CID 5352216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).