N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline

C17H20N4O4 — CID 6268138

IUPACN-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline
SMILESCC(C)=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC=CCC1
InChIInChI=1S/C17H20N4O4/c1-12(2)10-16(13-6-4-3-5-7-13)19-18-15-9-8-14(20(22)23)11-17(15)21(24)25/h3-4,8-11,13,18H,5-7H2,1-2H3/b19-16+
InChIKeyGZDJDKRZVMFERC-KNTRCKAVSA-N
MW344.37 g/mol
LogP4.59
Rot. Bonds6

About N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline

N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline (PubChem CID 6268138) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline
PubChem CID6268138
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline
SMILESCC(C)=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC=CCC1
InChIInChI=1S/C17H20N4O4/c1-12(2)10-16(13-6-4-3-5-7-13)19-18-15-9-8-14(20(22)23)11-17(15)21(24)25/h3-4,8-11,13,18H,5-7H2,1-2H3/b19-16+
InChIKeyGZDJDKRZVMFERC-KNTRCKAVSA-N
XLogP4.59
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline
CID 7451843
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline
CID 3312139
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline (CID 6268138) is N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline is CC(C)=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC=CCC1.
What is the InChIKey of N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline?
The InChIKey is GZDJDKRZVMFERC-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-12(2)10-16(13-6-4-3-5-7-13)19-18-15-9-8-14(20(22)23)11-17(15)21(24)25/h3-4,8-11,13,18H,5-7H2,1-2H3/b19-16+.
What are the key properties of N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline?
N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline has a molecular weight of 344.37 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 6268138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).