[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate

C14H12Cl2N2O6S — CID 6124500

IUPAC[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC1=C(C)/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(Cl)C(Cl)C1=O
InChIInChI=1S/C14H12Cl2N2O6S/c1-7-8(2)14(19)12(16)11(15)13(7)17-24-25(22,23)10-5-3-4-9(6-10)18(20)21/h3-6,11-12H,1-2H3/b17-13-
InChIKeyBAYDKAQTIHESQM-LGMDPLHJSA-N
MW407.23 g/mol
LogP2.79
Rot. Bonds4

About [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate

[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate (PubChem CID 6124500) has the molecular formula C14H12Cl2N2O6S and a molecular weight of 407.23 g/mol. Its IUPAC name is [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
PubChem CID6124500
Molecular FormulaC14H12Cl2N2O6S
Molecular Weight407.23 g/mol
Exact Mass405.98
IUPAC Name[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC1=C(C)/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(Cl)C(Cl)C1=O
InChIInChI=1S/C14H12Cl2N2O6S/c1-7-8(2)14(19)12(16)11(15)13(7)17-24-25(22,23)10-5-3-4-9(6-10)18(20)21/h3-6,11-12H,1-2H3/b17-13-
InChIKeyBAYDKAQTIHESQM-LGMDPLHJSA-N
XLogP2.79
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 52.79
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-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate with MolForge

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Related Compounds

[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124509
[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6527353
[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124349
[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124422
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
CID 6063235
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
silver 3-nitrobenzenesulfonate
CID 139842266
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
3-nitrobenzenesulfonic acid
CID 7387
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292

Frequently Asked Questions

What is the IUPAC name of [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate?
The IUPAC name of [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate (CID 6124500) is [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate?
The canonical SMILES for [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate is CC1=C(C)/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(Cl)C(Cl)C1=O.
What is the InChIKey of [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate?
The InChIKey is BAYDKAQTIHESQM-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H12Cl2N2O6S/c1-7-8(2)14(19)12(16)11(15)13(7)17-24-25(22,23)10-5-3-4-9(6-10)18(20)21/h3-6,11-12H,1-2H3/b17-13-.
What are the key properties of [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate?
[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate has a molecular weight of 407.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate is sourced from PubChem (CID 6124500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).