N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline

C16H22N4O5 — CID 5385219

IUPACN-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline
SMILESCOC1(C)CCCC(C)(C)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O5/c1-15(2)8-5-9-16(3,25-4)14(15)18-17-12-7-6-11(19(21)22)10-13(12)20(23)24/h6-7,10,17H,5,8-9H2,1-4H3/b18-14+
InChIKeyZWHKKLFZWDOPTB-NBVRZTHBSA-N
MW350.38 g/mol
LogP3.89
Rot. Bonds5

About N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline

N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline (PubChem CID 5385219) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline
PubChem CID5385219
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC NameN-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline
SMILESCOC1(C)CCCC(C)(C)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O5/c1-15(2)8-5-9-16(3,25-4)14(15)18-17-12-7-6-11(19(21)22)10-13(12)20(23)24/h6-7,10,17H,5,8-9H2,1-4H3/b18-14+
InChIKeyZWHKKLFZWDOPTB-NBVRZTHBSA-N
XLogP3.89
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6296738
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
CID 5149855
2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
CID 7188935

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline (CID 5385219) is N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline is COC1(C)CCCC(C)(C)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline?
The InChIKey is ZWHKKLFZWDOPTB-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-15(2)8-5-9-16(3,25-4)14(15)18-17-12-7-6-11(19(21)22)10-13(12)20(23)24/h6-7,10,17H,5,8-9H2,1-4H3/b18-14+.
What are the key properties of N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline?
N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline has a molecular weight of 350.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methoxy-2,6,6-trimethylcyclohexylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 5385219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).