2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline

C15H18N4O4 — CID 5378904

IUPAC2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
SMILESCC1=C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C15H18N4O4/c1-10-6-11(9-15(2,3)8-10)16-17-13-5-4-12(18(20)21)7-14(13)19(22)23/h4-7,17H,8-9H2,1-3H3/b16-11+
InChIKeyLZHZZWDJQVOHNC-LFIBNONCSA-N
MW318.33 g/mol
LogP4.04
Rot. Bonds4

About 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline

2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline (PubChem CID 5378904) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
PubChem CID5378904
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
SMILESCC1=C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C15H18N4O4/c1-10-6-11(9-15(2,3)8-10)16-17-13-5-4-12(18(20)21)7-14(13)19(22)23/h4-7,17H,8-9H2,1-3H3/b16-11+
InChIKeyLZHZZWDJQVOHNC-LFIBNONCSA-N
XLogP4.04
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.04
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

2-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 4592414
2,4-dinitro-N-[(3,3,6,8-tetramethyl-2,4-dihydronaphthalen-1-ylidene)amino]aniline
CID 2796412
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 3672459
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
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
2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135965768
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline (CID 5378904) is 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline is CC1=C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline?
The InChIKey is LZHZZWDJQVOHNC-LFIBNONCSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-6-11(9-15(2,3)8-10)16-17-13-5-4-12(18(20)21)7-14(13)19(22)23/h4-7,17H,8-9H2,1-3H3/b16-11+.
What are the key properties of 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline?
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline has a molecular weight of 318.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline is sourced from PubChem (CID 5378904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).