N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline

C14H18N4O4 — CID 51056576

IUPACN-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
SMILESCC1CCCC(C)C1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-9-4-3-5-10(2)14(9)16-15-12-7-6-11(17(19)20)8-13(12)18(21)22/h6-10,15H,3-5H2,1-2H3
InChIKeyHUOJTOJTRRPMLW-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.73
Rot. Bonds4

About N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline

N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline (PubChem CID 51056576) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
PubChem CID51056576
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC NameN-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
SMILESCC1CCCC(C)C1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-9-4-3-5-10(2)14(9)16-15-12-7-6-11(17(19)20)8-13(12)18(21)22/h6-10,15H,3-5H2,1-2H3
InChIKeyHUOJTOJTRRPMLW-UHFFFAOYSA-N
XLogP3.73
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.73
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

3-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
CID 6526458
3-[(1S,3S)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
CID 7103290
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline
CID 9077133
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078082
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078080
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline (CID 51056576) is N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline is CC1CCCC(C)C1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline?
The InChIKey is HUOJTOJTRRPMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9-4-3-5-10(2)14(9)16-15-12-7-6-11(17(19)20)8-13(12)18(21)22/h6-10,15H,3-5H2,1-2H3.
What are the key properties of N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline?
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline has a molecular weight of 306.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 51056576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).