[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate

C13H9BrN2O6S — CID 6124349

IUPAC[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC1=C/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(Br)C1=O
InChIInChI=1S/C13H9BrN2O6S/c1-8-5-9(6-12(14)13(8)17)15-22-23(20,21)11-4-2-3-10(7-11)16(18)19/h2-7H,1H3/b15-9-
InChIKeyJHEYJRWPQJMKQU-DHDCSXOGSA-N
MW401.19 g/mol
LogP2.46
Rot. Bonds4

About [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate

[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate (PubChem CID 6124349) has the molecular formula C13H9BrN2O6S and a molecular weight of 401.19 g/mol. Its IUPAC name is [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
PubChem CID6124349
Molecular FormulaC13H9BrN2O6S
Molecular Weight401.19 g/mol
Exact Mass399.94
IUPAC Name[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC1=C/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(Br)C1=O
InChIInChI=1S/C13H9BrN2O6S/c1-8-5-9(6-12(14)13(8)17)15-22-23(20,21)11-4-2-3-10(7-11)16(18)19/h2-7H,1H3/b15-9-
InChIKeyJHEYJRWPQJMKQU-DHDCSXOGSA-N
XLogP2.46
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate with MolForge

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Related Compounds

[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124422
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124509
[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124500
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6527353
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
3-nitrobenzenesulfonic acid
CID 7387
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
azane;3-nitrobenzenesulfonic acid
CID 158094440
silver 3-nitrobenzenesulfonate
CID 139842266
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The IUPAC name of [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate (CID 6124349) is [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The canonical SMILES for [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate is CC1=C/C(=N/OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(Br)C1=O.
What is the InChIKey of [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The InChIKey is JHEYJRWPQJMKQU-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H9BrN2O6S/c1-8-5-9(6-12(14)13(8)17)15-22-23(20,21)11-4-2-3-10(7-11)16(18)19/h2-7H,1H3/b15-9-.
What are the key properties of [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate has a molecular weight of 401.19 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate is sourced from PubChem (CID 6124349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).