N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline

C15H18N4O4 — CID 7451843

IUPACN-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@]1(C)CC=CCC1
InChIInChI=1S/C15H18N4O4/c1-11(15(2)8-4-3-5-9-15)16-17-13-7-6-12(18(20)21)10-14(13)19(22)23/h3-4,6-7,10,17H,5,8-9H2,1-2H3/b16-11+/t15-/m1/s1
InChIKeyMFBOTFGLTHCHRH-YLQKULKDSA-N
MW318.33 g/mol
LogP4.04
Rot. Bonds5

About N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline

N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline (PubChem CID 7451843) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline
PubChem CID7451843
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@]1(C)CC=CCC1
InChIInChI=1S/C15H18N4O4/c1-11(15(2)8-4-3-5-9-15)16-17-13-7-6-12(18(20)21)10-14(13)19(22)23/h3-4,6-7,10,17H,5,8-9H2,1-2H3/b16-11+/t15-/m1/s1
InChIKeyMFBOTFGLTHCHRH-YLQKULKDSA-N
XLogP4.04
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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': '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

(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
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(Z)-(1-cyclohex-3-en-1-yl-3-methylbut-2-enylidene)amino]-2,4-dinitroaniline
CID 6268138
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135965768
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline (CID 7451843) is N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline is C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@]1(C)CC=CCC1.
What is the InChIKey of N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline?
The InChIKey is MFBOTFGLTHCHRH-YLQKULKDSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-11(15(2)8-4-3-5-9-15)16-17-13-7-6-12(18(20)21)10-14(13)19(22)23/h3-4,6-7,10,17H,5,8-9H2,1-2H3/b16-11+/t15-/m1/s1.
What are the key properties of N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline?
N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline has a molecular weight of 318.33 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 7451843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).