[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C18H12Br2N4O5S — CID 3645506

IUPAC[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc(Br)c(OS(=O)(=O)c3ccccc3)c(Br)c2)nc1
InChIInChI=1S/C18H12Br2N4O5S/c19-15-8-12(10-22-23-17-7-6-13(11-21-17)24(25)26)9-16(20)18(15)29-30(27,28)14-4-2-1-3-5-14/h1-11H,(H,21,23)
InChIKeyQQHVYOUZWNFPRI-UHFFFAOYSA-N
MW556.19 g/mol
LogP4.73
Rot. Bonds7

About [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 3645506) has the molecular formula C18H12Br2N4O5S and a molecular weight of 556.19 g/mol. Its IUPAC name is [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID3645506
Molecular FormulaC18H12Br2N4O5S
Molecular Weight556.19 g/mol
Exact Mass553.89
IUPAC Name[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc(Br)c(OS(=O)(=O)c3ccccc3)c(Br)c2)nc1
InChIInChI=1S/C18H12Br2N4O5S/c19-15-8-12(10-22-23-17-7-6-13(11-21-17)24(25)26)9-16(20)18(15)29-30(27,28)14-4-2-1-3-5-14/h1-11H,(H,21,23)
InChIKeyQQHVYOUZWNFPRI-UHFFFAOYSA-N
XLogP4.73
TPSA123.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.19
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 124556865
2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 3715829
N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 21209414
2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137064603
ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6262759
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5143494
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730
5-nitro-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]pyridin-2-amine
CID 50854673
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997
N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 3600919
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
CID 3813086

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 3645506) is [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is O=[N+]([O-])c1ccc(NN=Cc2cc(Br)c(OS(=O)(=O)c3ccccc3)c(Br)c2)nc1.
What is the InChIKey of [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is QQHVYOUZWNFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2N4O5S/c19-15-8-12(10-22-23-17-7-6-13(11-21-17)24(25)26)9-16(20)18(15)29-30(27,28)14-4-2-1-3-5-14/h1-11H,(H,21,23).
What are the key properties of [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 556.19 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 3645506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).