N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline

C13H14N4O4 — CID 134125486

IUPACN-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
SMILESCC1=CCC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N4O4/c1-9-3-2-4-10(7-9)14-15-12-6-5-11(16(18)19)8-13(12)17(20)21/h3,5-6,8,15H,2,4,7H2,1H3/b14-10-
InChIKeyTZBAHLXDDHOPBF-UVTDQMKNSA-N
MW290.28 g/mol
LogP3.40
Rot. Bonds4

About N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline

N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline (PubChem CID 134125486) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
PubChem CID134125486
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
SMILESCC1=CCC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N4O4/c1-9-3-2-4-10(7-9)14-15-12-6-5-11(16(18)19)8-13(12)17(20)21/h3,5-6,8,15H,2,4,7H2,1H3/b14-10-
InChIKeyTZBAHLXDDHOPBF-UVTDQMKNSA-N
XLogP3.40
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.40
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

2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
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-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
CID 5149855
N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
CID 90470398
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline (CID 134125486) is N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline is CC1=CCC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline?
The InChIKey is TZBAHLXDDHOPBF-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-9-3-2-4-10(7-9)14-15-12-6-5-11(16(18)19)8-13(12)17(20)21/h3,5-6,8,15H,2,4,7H2,1H3/b14-10-.
What are the key properties of N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline?
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline has a molecular weight of 290.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 134125486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).