2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate

C12H7BrN3O3- — CID 7308082

IUPAC2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate
SMILESO=[N+]([O-])c1cc(Br)c([O-])c(C=Nc2ccccn2)c1
InChIInChI=1S/C12H8BrN3O3/c13-10-6-9(16(18)19)5-8(12(10)17)7-15-11-3-1-2-4-14-11/h1-7,17H/p-1
InChIKeyWSOUMXCPIMOBOU-UHFFFAOYSA-M
MW321.11 g/mol
LogP2.58
Rot. Bonds3

About 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate

2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate (PubChem CID 7308082) has the molecular formula C12H7BrN3O3- and a molecular weight of 321.11 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate.

Molecular Properties

Compound Name2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate
PubChem CID7308082
Molecular FormulaC12H7BrN3O3-
Molecular Weight321.11 g/mol
Exact Mass319.97
IUPAC Name2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate
SMILESO=[N+]([O-])c1cc(Br)c([O-])c(C=Nc2ccccn2)c1
InChIInChI=1S/C12H8BrN3O3/c13-10-6-9(16(18)19)5-8(12(10)17)7-15-11-3-1-2-4-14-11/h1-7,17H/p-1
InChIKeyWSOUMXCPIMOBOU-UHFFFAOYSA-M
XLogP2.58
TPSA91.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052
2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate
CID 6933705
2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 6895990
2,4-dibromo-6-[(E)-pyridin-2-yliminomethyl]phenol
CID 135458806
2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 7460190
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 5066193
2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol
CID 135582198
2-nitro-N-pyridin-2-ylpropan-1-imine
CID 54493373
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-N'-pyridin-2-ylpyridine-2-carboximidamide
CID 3097180
4-nitro-2-(quinolin-8-yliminomethyl)phenolate
CID 2223529
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate?
The IUPAC name of 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate (CID 7308082) is 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate.
What is the SMILES notation for 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate?
The canonical SMILES for 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate is O=[N+]([O-])c1cc(Br)c([O-])c(C=Nc2ccccn2)c1.
What is the InChIKey of 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate?
The InChIKey is WSOUMXCPIMOBOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8BrN3O3/c13-10-6-9(16(18)19)5-8(12(10)17)7-15-11-3-1-2-4-14-11/h1-7,17H/p-1.
What are the key properties of 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate?
2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate has a molecular weight of 321.11 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate is sourced from PubChem (CID 7308082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).