2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline

C18H18N4O4 — CID 102504507

IUPAC2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/CCCC(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4/c23-21(24)16-9-10-17(18(12-16)22(25)26)20-19-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14,20H,4,7-8,11H2/b19-15-
InChIKeyZXNCPWKPZJWKJD-CYVLTUHYSA-N
MW354.37 g/mol
LogP4.63
Rot. Bonds5

About 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline

2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline (PubChem CID 102504507) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
PubChem CID102504507
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/CCCC(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4/c23-21(24)16-9-10-17(18(12-16)22(25)26)20-19-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14,20H,4,7-8,11H2/b19-15-
InChIKeyZXNCPWKPZJWKJD-CYVLTUHYSA-N
XLogP4.63
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.63
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

2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
CID 3604194
N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
CID 74257084
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid
CID 7347569
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline (CID 102504507) is 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline is O=[N+]([O-])c1ccc(N/N=C2/CCCC(c3ccccc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline?
The InChIKey is ZXNCPWKPZJWKJD-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-21(24)16-9-10-17(18(12-16)22(25)26)20-19-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14,20H,4,7-8,11H2/b19-15-.
What are the key properties of 2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline?
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline has a molecular weight of 354.37 g/mol, XLogP of 4.63, 5 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-phenylcyclohexylidene)amino]aniline is sourced from PubChem (CID 102504507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).