2,4-dinitro-N-(1-phenylethylideneamino)aniline

C14H12N4O4 — CID 15503

IUPAC2,4-dinitro-N-(1-phenylethylideneamino)aniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H12N4O4/c1-10(11-5-3-2-4-6-11)15-16-13-8-7-12(17(19)20)9-14(13)18(21)22/h2-9,16H,1H3
InChIKeyIMTAQIPVTJOORO-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.34
Rot. Bonds5

About 2,4-dinitro-N-(1-phenylethylideneamino)aniline

2,4-dinitro-N-(1-phenylethylideneamino)aniline (PubChem CID 15503) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2,4-dinitro-N-(1-phenylethylideneamino)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(1-phenylethylideneamino)aniline
PubChem CID15503
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name2,4-dinitro-N-(1-phenylethylideneamino)aniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H12N4O4/c1-10(11-5-3-2-4-6-11)15-16-13-8-7-12(17(19)20)9-14(13)18(21)22/h2-9,16H,1H3
InChIKeyIMTAQIPVTJOORO-UHFFFAOYSA-N
XLogP3.34
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.34
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

N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(1-phenylethylideneamino)aniline?
The IUPAC name of 2,4-dinitro-N-(1-phenylethylideneamino)aniline (CID 15503) is 2,4-dinitro-N-(1-phenylethylideneamino)aniline.
What is the SMILES notation for 2,4-dinitro-N-(1-phenylethylideneamino)aniline?
The canonical SMILES for 2,4-dinitro-N-(1-phenylethylideneamino)aniline is CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2,4-dinitro-N-(1-phenylethylideneamino)aniline?
The InChIKey is IMTAQIPVTJOORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-10(11-5-3-2-4-6-11)15-16-13-8-7-12(17(19)20)9-14(13)18(21)22/h2-9,16H,1H3.
What are the key properties of 2,4-dinitro-N-(1-phenylethylideneamino)aniline?
2,4-dinitro-N-(1-phenylethylideneamino)aniline has a molecular weight of 300.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(1-phenylethylideneamino)aniline is sourced from PubChem (CID 15503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).