2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline

C16H16N4O4 — CID 6105223

IUPAC2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
SMILESCCC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O4/c1-2-6-14(12-7-4-3-5-8-12)17-18-15-10-9-13(19(21)22)11-16(15)20(23)24/h3-5,7-11,18H,2,6H2,1H3/b17-14-
InChIKeyIRINKFVZVBARKS-VKAVYKQESA-N
MW328.33 g/mol
LogP4.12
Rot. Bonds7

About 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline

2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline (PubChem CID 6105223) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
PubChem CID6105223
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
SMILESCCC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O4/c1-2-6-14(12-7-4-3-5-8-12)17-18-15-10-9-13(19(21)22)11-16(15)20(23)24/h3-5,7-11,18H,2,6H2,1H3/b17-14-
InChIKeyIRINKFVZVBARKS-VKAVYKQESA-N
XLogP4.12
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.12
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

(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline
CID 21176257
[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
CID 3618074
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline (CID 6105223) is 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline is CCC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline?
The InChIKey is IRINKFVZVBARKS-VKAVYKQESA-N. The full InChI is InChI=1S/C16H16N4O4/c1-2-6-14(12-7-4-3-5-8-12)17-18-15-10-9-13(19(21)22)11-16(15)20(23)24/h3-5,7-11,18H,2,6H2,1H3/b17-14-.
What are the key properties of 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline?
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline has a molecular weight of 328.33 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline is sourced from PubChem (CID 6105223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).