N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline

C14H18N4O4 — CID 98513137

IUPACN-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
SMILESCC[C@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-2-10-5-3-4-6-12(10)15-16-13-8-7-11(17(19)20)9-14(13)18(21)22/h7-10,16H,2-6H2,1H3/b15-12+/t10-/m0/s1
InChIKeyGAJKYALZJYWNTK-PTFXAJSMSA-N
MW306.32 g/mol
LogP3.87
Rot. Bonds5

About N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline

N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline (PubChem CID 98513137) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
PubChem CID98513137
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC NameN-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
SMILESCC[C@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-2-10-5-3-4-6-12(10)15-16-13-8-7-11(17(19)20)9-14(13)18(21)22/h7-10,16H,2-6H2,1H3/b15-12+/t10-/m0/s1
InChIKeyGAJKYALZJYWNTK-PTFXAJSMSA-N
XLogP3.87
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.87
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

N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98528154
2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
CID 6610708
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline
CID 3089059
2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
CID 20845766
N-[(E)-(4-ethyl-5,8-dimethyl-3,4-dihydro-2H-phenanthren-1-ylidene)amino]-2,4-dinitroaniline
CID 54608470
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
3-[(1S,3S)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylcyclohexyl]propanenitrile
CID 7103290

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline (CID 98513137) is N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline is CC[C@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline?
The InChIKey is GAJKYALZJYWNTK-PTFXAJSMSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-2-10-5-3-4-6-12(10)15-16-13-8-7-11(17(19)20)9-14(13)18(21)22/h7-10,16H,2-6H2,1H3/b15-12+/t10-/m0/s1.
What are the key properties of N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline has a molecular weight of 306.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 98513137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).