N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline

C14H10N6O4 — CID 134094258

IUPACN-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline
SMILES[N-]=[N+]=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H10N6O4/c15-16-9-13(10-4-2-1-3-5-10)18-17-12-7-6-11(19(21)22)8-14(12)20(23)24/h1-9,17H/b18-13+
InChIKeyBLKOIYGUUHDYDO-QGOAFFKASA-N
MW326.27 g/mol
LogP2.62
Rot. Bonds6

About N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline

N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline (PubChem CID 134094258) has the molecular formula C14H10N6O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline
PubChem CID134094258
Molecular FormulaC14H10N6O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC NameN-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline
SMILES[N-]=[N+]=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H10N6O4/c15-16-9-13(10-4-2-1-3-5-10)18-17-12-7-6-11(19(21)22)8-14(12)20(23)24/h1-9,17H/b18-13+
InChIKeyBLKOIYGUUHDYDO-QGOAFFKASA-N
XLogP2.62
TPSA147.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline
CID 4618827
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline
CID 138977336
4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]piperidin-4-ol
CID 143553064
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline (CID 134094258) is N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline is [N-]=[N+]=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline?
The InChIKey is BLKOIYGUUHDYDO-QGOAFFKASA-N. The full InChI is InChI=1S/C14H10N6O4/c15-16-9-13(10-4-2-1-3-5-10)18-17-12-7-6-11(19(21)22)8-14(12)20(23)24/h1-9,17H/b18-13+.
What are the key properties of N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline?
N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline has a molecular weight of 326.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 134094258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).