[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate

C16H16Cl2N2O6S — CID 6527353

IUPAC[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC(C)C1=C/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)(Cl)C(Cl)C1=O
InChIInChI=1S/C16H16Cl2N2O6S/c1-9(2)12-8-13(16(3,18)15(17)14(12)21)19-26-27(24,25)11-6-4-5-10(7-11)20(22)23/h4-9,15H,1-3H3/b19-13-
InChIKeyBEWOMJHQXJHAFL-UYRXBGFRSA-N
MW435.29 g/mol
LogP3.43
Rot. Bonds5

About [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate

[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate (PubChem CID 6527353) has the molecular formula C16H16Cl2N2O6S and a molecular weight of 435.29 g/mol. Its IUPAC name is [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
PubChem CID6527353
Molecular FormulaC16H16Cl2N2O6S
Molecular Weight435.29 g/mol
Exact Mass434.01
IUPAC Name[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC(C)C1=C/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)(Cl)C(Cl)C1=O
InChIInChI=1S/C16H16Cl2N2O6S/c1-9(2)12-8-13(16(3,18)15(17)14(12)21)19-26-27(24,25)11-6-4-5-10(7-11)20(22)23/h4-9,15H,1-3H3/b19-13-
InChIKeyBEWOMJHQXJHAFL-UYRXBGFRSA-N
XLogP3.43
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124422
[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124500
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124509
(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
CID 6063235
[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124349
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate
CID 159825017
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
CID 5244985
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
silver 3-nitrobenzenesulfonate
CID 139842266
3-nitrobenzenesulfonic acid
CID 7387
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449

Frequently Asked Questions

What is the IUPAC name of [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate?
The IUPAC name of [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate (CID 6527353) is [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate?
The canonical SMILES for [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate is CC(C)C1=C/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)(Cl)C(Cl)C1=O.
What is the InChIKey of [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate?
The InChIKey is BEWOMJHQXJHAFL-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H16Cl2N2O6S/c1-9(2)12-8-13(16(3,18)15(17)14(12)21)19-26-27(24,25)11-6-4-5-10(7-11)20(22)23/h4-9,15H,1-3H3/b19-13-.
What are the key properties of [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate?
[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate has a molecular weight of 435.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate is sourced from PubChem (CID 6527353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).