N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline

C17H17ClN4O4 — CID 6036510

IUPACN-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\CCCCCl)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN4O4/c18-11-5-4-8-15(13-6-2-1-3-7-13)19-20-16-10-9-14(21(23)24)12-17(16)22(25)26/h1-3,6-7,9-10,12,20H,4-5,8,11H2/b19-15+
InChIKeyJUHHIYSDLXONEW-XDJHFCHBSA-N
MW376.80 g/mol
LogP4.73
Rot. Bonds9

About N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline

N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline (PubChem CID 6036510) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
PubChem CID6036510
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC NameN-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\CCCCCl)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN4O4/c18-11-5-4-8-15(13-6-2-1-3-7-13)19-20-16-10-9-14(21(23)24)12-17(16)22(25)26/h1-3,6-7,9-10,12,20H,4-5,8,11H2/b19-15+
InChIKeyJUHHIYSDLXONEW-XDJHFCHBSA-N
XLogP4.73
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

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]-4-nitroaniline
CID 6378428
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
CID 92652605
N-[(E)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 45045290
N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 6048573
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
CID 9499650

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline (CID 6036510) is N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C(\CCCCCl)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline?
The InChIKey is JUHHIYSDLXONEW-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c18-11-5-4-8-15(13-6-2-1-3-7-13)19-20-16-10-9-14(21(23)24)12-17(16)22(25)26/h1-3,6-7,9-10,12,20H,4-5,8,11H2/b19-15+.
What are the key properties of N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline?
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline has a molecular weight of 376.80 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 6036510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).