N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide

C17H14Cl4N2O4 — CID 34071941

IUPACN-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide
SMILESCC(C)(C)[C@@]1(Cl)C(=O)C(Cl)=C(Cl)/C(=N\C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cl
InChIInChI=1S/C17H14Cl4N2O4/c1-16(2,3)17(21)13(20)12(10(18)11(19)14(17)24)22-15(25)8-4-6-9(7-5-8)23(26)27/h4-7,13H,1-3H3/b22-12+/t13-,17-/m0/s1
InChIKeyWEAZOAIXOCOVEX-RIADISFTSA-N
MW452.12 g/mol
LogP5.08
Rot. Bonds2

About N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide

N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide (PubChem CID 34071941) has the molecular formula C17H14Cl4N2O4 and a molecular weight of 452.12 g/mol. Its IUPAC name is N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide
PubChem CID34071941
Molecular FormulaC17H14Cl4N2O4
Molecular Weight452.12 g/mol
Exact Mass449.97
IUPAC NameN-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide
SMILESCC(C)(C)[C@@]1(Cl)C(=O)C(Cl)=C(Cl)/C(=N\C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cl
InChIInChI=1S/C17H14Cl4N2O4/c1-16(2,3)17(21)13(20)12(10(18)11(19)14(17)24)22-15(25)8-4-6-9(7-5-8)23(26)27/h4-7,13H,1-3H3/b22-12+/t13-,17-/m0/s1
InChIKeyWEAZOAIXOCOVEX-RIADISFTSA-N
XLogP5.08
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.12
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
CID 2326278
[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
CID 74027991
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
4-nitrobenzoic acid;trimethylsilane
CID 175438853
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
cesium;hydride;4-nitrobenzoic acid
CID 174438488
1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one
CID 85197093
N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide
CID 50878483
1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
CID 804648
N-(4-chloro-2-methyl-3-oxobutan-2-yl)-4-nitrobenzamide
CID 11822191

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide?
The IUPAC name of N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide (CID 34071941) is N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide.
What is the SMILES notation for N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide?
The canonical SMILES for N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide is CC(C)(C)[C@@]1(Cl)C(=O)C(Cl)=C(Cl)/C(=N\C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cl.
What is the InChIKey of N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide?
The InChIKey is WEAZOAIXOCOVEX-RIADISFTSA-N. The full InChI is InChI=1S/C17H14Cl4N2O4/c1-16(2,3)17(21)13(20)12(10(18)11(19)14(17)24)22-15(25)8-4-6-9(7-5-8)23(26)27/h4-7,13H,1-3H3/b22-12+/t13-,17-/m0/s1.
What are the key properties of N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide?
N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide has a molecular weight of 452.12 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 34071941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).