N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline

C17H18ClN3O2 — CID 6378428

IUPACN-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\CCCCCl)c2ccccc2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-13-5-4-8-17(14-6-2-1-3-7-14)20-19-15-9-11-16(12-10-15)21(22)23/h1-3,6-7,9-12,19H,4-5,8,13H2/b20-17+
InChIKeyLHFZBVYNENGBJY-LVZFUZTISA-N
MW331.80 g/mol
LogP4.82
Rot. Bonds8

About N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline

N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline (PubChem CID 6378428) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline
PubChem CID6378428
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC NameN-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\CCCCCl)c2ccccc2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-13-5-4-8-17(14-6-2-1-3-7-14)20-19-15-9-11-16(12-10-15)21(22)23/h1-3,6-7,9-12,19H,4-5,8,13H2/b20-17+
InChIKeyLHFZBVYNENGBJY-LVZFUZTISA-N
XLogP4.82
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
3-[(4-nitrophenyl)hydrazinylidene]-1,3-diphenylpropan-1-one
CID 4509710
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
(6Z)-6-[(4-nitrophenyl)hydrazinylidene]-6-pyridin-2-ylhexanoic acid
CID 6837215
4-nitro-N-[(Z)-[nitro(phenyl)methylidene]amino]aniline
CID 12706501
(1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide
CID 11348604
4-nitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 4640620
4-nitro-N-[(E)-1-phenylpropan-2-ylideneamino]aniline
CID 6172968
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline?
The IUPAC name of N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline (CID 6378428) is N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline is O=[N+]([O-])c1ccc(N/N=C(\CCCCCl)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline?
The InChIKey is LHFZBVYNENGBJY-LVZFUZTISA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-13-5-4-8-17(14-6-2-1-3-7-14)20-19-15-9-11-16(12-10-15)21(22)23/h1-3,6-7,9-12,19H,4-5,8,13H2/b20-17+.
What are the key properties of N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline?
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline has a molecular weight of 331.80 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline is sourced from PubChem (CID 6378428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).