N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline

C19H24N4O5 — CID 54606097

IUPACN-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
SMILESCOC1CCC(C2=CCCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N4O5/c1-28-15-9-6-13(7-10-15)16-4-2-3-5-17(16)20-21-18-11-8-14(22(24)25)12-19(18)23(26)27/h4,8,11-13,15,21H,2-3,5-7,9-10H2,1H3/b20-17+
InChIKeyAGUCEBSYFJUASO-LVZFUZTISA-N
MW388.42 g/mol
LogP4.59
Rot. Bonds6

About N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline

N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline (PubChem CID 54606097) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
PubChem CID54606097
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC NameN-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
SMILESCOC1CCC(C2=CCCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N4O5/c1-28-15-9-6-13(7-10-15)16-4-2-3-5-17(16)20-21-18-11-8-14(22(24)25)12-19(18)23(26)27/h4,8,11-13,15,21H,2-3,5-7,9-10H2,1H3/b20-17+
InChIKeyAGUCEBSYFJUASO-LVZFUZTISA-N
XLogP4.59
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.59
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'}

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Related Compounds

N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445
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-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
(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
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
CID 5149855
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline (CID 54606097) is N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline is COC1CCC(C2=CCCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline?
The InChIKey is AGUCEBSYFJUASO-LVZFUZTISA-N. The full InChI is InChI=1S/C19H24N4O5/c1-28-15-9-6-13(7-10-15)16-4-2-3-5-17(16)20-21-18-11-8-14(22(24)25)12-19(18)23(26)27/h4,8,11-13,15,21H,2-3,5-7,9-10H2,1H3/b20-17+.
What are the key properties of N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline?
N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline has a molecular weight of 388.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 54606097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).