2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline

C16H16N4O7 — CID 5139236

IUPAC2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
SMILESCOc1cc(OC)c(OC)cc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O7/c1-25-14-8-16(27-3)15(26-2)6-10(14)9-17-18-12-5-4-11(19(21)22)7-13(12)20(23)24/h4-9,18H,1-3H3
InChIKeyNLBYFLYTNMKSDE-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.97
Rot. Bonds8

About 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline

2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline (PubChem CID 5139236) has the molecular formula C16H16N4O7 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
PubChem CID5139236
Molecular FormulaC16H16N4O7
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
SMILESCOc1cc(OC)c(OC)cc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O7/c1-25-14-8-16(27-3)15(26-2)6-10(14)9-17-18-12-5-4-11(19(21)22)7-13(12)20(23)24/h4-9,18H,1-3H3
InChIKeyNLBYFLYTNMKSDE-UHFFFAOYSA-N
XLogP2.97
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4506105
N-(2,4-dimethylphenyl)-3-nitro-4-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4007800
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
CID 50869773
N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
CID 6264604
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135821570

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline (CID 5139236) is 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline is COc1cc(OC)c(OC)cc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline?
The InChIKey is NLBYFLYTNMKSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O7/c1-25-14-8-16(27-3)15(26-2)6-10(14)9-17-18-12-5-4-11(19(21)22)7-13(12)20(23)24/h4-9,18H,1-3H3.
What are the key properties of 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline?
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline has a molecular weight of 376.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 5139236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).