2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate

C13H9BrN3O5S- — CID 6895990

IUPAC2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
SMILESO=[N+]([O-])c1cc(Br)c([O-])c(/C=N/NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H10BrN3O5S/c14-12-7-10(17(19)20)6-9(13(12)18)8-15-16-23(21,22)11-4-2-1-3-5-11/h1-8,16,18H/p-1/b15-8+
InChIKeyJUMAPUVXENXEPS-OVCLIPMQSA-M
MW399.20 g/mol
LogP1.74
Rot. Bonds5

About 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate

2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate (PubChem CID 6895990) has the molecular formula C13H9BrN3O5S- and a molecular weight of 399.20 g/mol. Its IUPAC name is 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
PubChem CID6895990
Molecular FormulaC13H9BrN3O5S-
Molecular Weight399.20 g/mol
Exact Mass397.95
IUPAC Name2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
SMILESO=[N+]([O-])c1cc(Br)c([O-])c(/C=N/NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H10BrN3O5S/c14-12-7-10(17(19)20)6-9(13(12)18)8-15-16-23(21,22)11-4-2-1-3-5-11/h1-8,16,18H/p-1/b15-8+
InChIKeyJUMAPUVXENXEPS-OVCLIPMQSA-M
XLogP1.74
TPSA124.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 5414600
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 136786960
2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 7460190
2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate
CID 7308082
4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1027931
N-[(2-chlorophenyl)methylideneamino]benzenesulfonamide
CID 1474680
N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135958010
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 1001778
4-fluoro-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455609
4-fluoro-N-[(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3401346

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate?
The IUPAC name of 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate (CID 6895990) is 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate?
The canonical SMILES for 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate is O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate?
The InChIKey is JUMAPUVXENXEPS-OVCLIPMQSA-M. The full InChI is InChI=1S/C13H10BrN3O5S/c14-12-7-10(17(19)20)6-9(13(12)18)8-15-16-23(21,22)11-4-2-1-3-5-11/h1-8,16,18H/p-1/b15-8+.
What are the key properties of 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate?
2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate has a molecular weight of 399.20 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate is sourced from PubChem (CID 6895990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).