N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline

C16H21N3O4 — CID 4892636

IUPACN-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline
SMILESCNc1ccc([N+](=O)[O-])cc1/N=C/C=C1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21N3O4/c1-15(2)16(3,4)23-14(22-15)8-9-18-13-10-11(19(20)21)6-7-12(13)17-5/h6-10,17H,1-5H3/b18-9+
InChIKeyZOTOLSYRZLFWDO-GIJQJNRQSA-N
MW319.36 g/mol
LogP3.78
Rot. Bonds4

About N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline

N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline (PubChem CID 4892636) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline
PubChem CID4892636
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline
SMILESCNc1ccc([N+](=O)[O-])cc1/N=C/C=C1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21N3O4/c1-15(2)16(3,4)23-14(22-15)8-9-18-13-10-11(19(20)21)6-7-12(13)17-5/h6-10,17H,1-5H3/b18-9+
InChIKeyZOTOLSYRZLFWDO-GIJQJNRQSA-N
XLogP3.78
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.78
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

1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
CID 168601619
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
(4-nitro-2-nitrosophenyl)hydrazine
CID 147552022
N'-(2,4-dinitrophenyl)methanimidamide
CID 89273511
N-(2-methyl-5-nitrophenyl)ethanimine
CID 52920639
N-chloro-2-methyl-4-nitroaniline
CID 134879883
4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid
CID 914431
2-(methylamino)-N-(1-methylcyclohexyl)-5-nitrobenzamide
CID 62173702
N-(2,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16962982
N-methyl-4-nitro-2-phenoxyaniline
CID 149465718
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162378965

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline?
The IUPAC name of N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline (CID 4892636) is N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline.
What is the SMILES notation for N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline?
The canonical SMILES for N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline is CNc1ccc([N+](=O)[O-])cc1/N=C/C=C1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline?
The InChIKey is ZOTOLSYRZLFWDO-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-15(2)16(3,4)23-14(22-15)8-9-18-13-10-11(19(20)21)6-7-12(13)17-5/h6-10,17H,1-5H3/b18-9+.
What are the key properties of N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline?
N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline has a molecular weight of 319.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-2-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]aniline is sourced from PubChem (CID 4892636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).