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

C16H15BrN2O6S — CID 6124422

IUPAC[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC1=C(Br)C(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrN2O6S/c1-9(2)13-8-14(10(3)15(17)16(13)20)18-25-26(23,24)12-6-4-5-11(7-12)19(21)22/h4-9H,1-3H3/b18-14-
InChIKeyBPYBTDLSRBMUKG-JXAWBTAJSA-N
MW443.28 g/mol
LogP3.49
Rot. Bonds5

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

[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate (PubChem CID 6124422) has the molecular formula C16H15BrN2O6S and a molecular weight of 443.28 g/mol. Its IUPAC name is [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
PubChem CID6124422
Molecular FormulaC16H15BrN2O6S
Molecular Weight443.28 g/mol
Exact Mass441.98
IUPAC Name[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC1=C(Br)C(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrN2O6S/c1-9(2)13-8-14(10(3)15(17)16(13)20)18-25-26(23,24)12-6-4-5-11(7-12)19(21)22/h4-9H,1-3H3/b18-14-
InChIKeyBPYBTDLSRBMUKG-JXAWBTAJSA-N
XLogP3.49
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 53.49
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'}

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Related Compounds

[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6527353
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124509
[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124349
[(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-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
CID 6527508
[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
CID 5373137
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
CID 5244985
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide
CID 4292835
silver 3-nitrobenzenesulfonate
CID 139842266
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The IUPAC name of [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate (CID 6124422) is [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The canonical SMILES for [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate is CC1=C(Br)C(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The InChIKey is BPYBTDLSRBMUKG-JXAWBTAJSA-N. The full InChI is InChI=1S/C16H15BrN2O6S/c1-9(2)13-8-14(10(3)15(17)16(13)20)18-25-26(23,24)12-6-4-5-11(7-12)19(21)22/h4-9H,1-3H3/b18-14-.
What are the key properties of [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate has a molecular weight of 443.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate is sourced from PubChem (CID 6124422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).