N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline

C16H16N4O6 — CID 6041104

IUPACN-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
SMILESCOc1cccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OC
InChIInChI=1S/C16H16N4O6/c1-10(12-5-4-6-15(25-2)16(12)26-3)17-18-13-8-7-11(19(21)22)9-14(13)20(23)24/h4-9,18H,1-3H3/b17-10-
InChIKeyWXYSMXYJGTUADD-YVLHZVERSA-N
MW360.33 g/mol
LogP3.36
Rot. Bonds7

About N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline

N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline (PubChem CID 6041104) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
PubChem CID6041104
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC NameN-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
SMILESCOc1cccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OC
InChIInChI=1S/C16H16N4O6/c1-10(12-5-4-6-15(25-2)16(12)26-3)17-18-13-8-7-11(19(21)22)9-14(13)20(23)24/h4-9,18H,1-3H3/b17-10-
InChIKeyWXYSMXYJGTUADD-YVLHZVERSA-N
XLogP3.36
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline
CID 592493
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 97058149
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
CID 6006376
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-(2-methoxyphenyl)-3-nitro-4-[2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 4164524

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline (CID 6041104) is N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline is COc1cccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OC.
What is the InChIKey of N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline?
The InChIKey is WXYSMXYJGTUADD-YVLHZVERSA-N. The full InChI is InChI=1S/C16H16N4O6/c1-10(12-5-4-6-15(25-2)16(12)26-3)17-18-13-8-7-11(19(21)22)9-14(13)20(23)24/h4-9,18H,1-3H3/b17-10-.
What are the key properties of N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline?
N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline has a molecular weight of 360.33 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 6041104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).