N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline

C12H11ClN4O4 — CID 131887445

IUPACN-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C2CCCC=C2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O4/c13-9-3-1-2-4-10(9)14-15-11-6-5-8(16(18)19)7-12(11)17(20)21/h3,5-7,15H,1-2,4H2
InChIKeyHEJCBMALWFLJIX-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.58
Rot. Bonds4

About N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline

N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline (PubChem CID 131887445) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
PubChem CID131887445
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC NameN-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C2CCCC=C2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O4/c13-9-3-1-2-4-10(9)14-15-11-6-5-8(16(18)19)7-12(11)17(20)21/h3,5-7,15H,1-2,4H2
InChIKeyHEJCBMALWFLJIX-UHFFFAOYSA-N
XLogP3.58
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.58
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

N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
CID 54606097
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
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline
CID 165344798

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline (CID 131887445) is N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NN=C2CCCC=C2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline?
The InChIKey is HEJCBMALWFLJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c13-9-3-1-2-4-10(9)14-15-11-6-5-8(16(18)19)7-12(11)17(20)21/h3,5-7,15H,1-2,4H2.
What are the key properties of N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline?
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline has a molecular weight of 310.70 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 131887445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).