3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide

C11H8BrN5O4 — CID 136952046

IUPAC3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide
SMILESN/C(=N/O)c1ccnnc1Oc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H8BrN5O4/c12-9-7(17(19)20)2-1-3-8(9)21-11-6(10(13)16-18)4-5-14-15-11/h1-5,18H,(H2,13,16)
InChIKeySOFONTYCNYCAIY-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.03
Rot. Bonds4

About 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide

3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide (PubChem CID 136952046) has the molecular formula C11H8BrN5O4 and a molecular weight of 354.12 g/mol. Its IUPAC name is 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide
PubChem CID136952046
Molecular FormulaC11H8BrN5O4
Molecular Weight354.12 g/mol
Exact Mass352.98
IUPAC Name3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide
SMILESN/C(=N/O)c1ccnnc1Oc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H8BrN5O4/c12-9-7(17(19)20)2-1-3-8(9)21-11-6(10(13)16-18)4-5-14-15-11/h1-5,18H,(H2,13,16)
InChIKeySOFONTYCNYCAIY-UHFFFAOYSA-N
XLogP2.03
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-3-nitrophenoxy)pyridazine-4-carboximidamide
CID 80514173
2-(2-bromo-3-nitrophenoxy)-3,5,6-trichloropyridine
CID 102749806
N'-hydroxy-2-methoxy-3-nitrobenzenecarboximidamide
CID 134574788
5-bromo-2-(2-bromo-3-nitrophenoxy)-3-chloropyridine
CID 103583764
3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510977
6-(2-bromophenoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470626
3-(2-fluoro-6-nitrophenoxy)pyridazine-4-carboxylic acid
CID 104832433
N'-hydroxy-6-[(2-methyl-3-pyridinyl)oxy]-5-nitropyridine-3-carboximidamide
CID 103470739
3-(2-bromo-3-nitrophenoxy)-6-chloropyridazine
CID 113497819
4-(2-bromo-3-nitrophenoxy)-2,5-dichloropyrimidine
CID 113497815
3-(2-chloro-6-nitrophenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136865799
4-bromo-2-(2-bromo-3-nitrophenoxy)benzenecarboximidamide
CID 114904941

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide?
The IUPAC name of 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide (CID 136952046) is 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide.
What is the SMILES notation for 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide?
The canonical SMILES for 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide is N/C(=N/O)c1ccnnc1Oc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide?
The InChIKey is SOFONTYCNYCAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5O4/c12-9-7(17(19)20)2-1-3-8(9)21-11-6(10(13)16-18)4-5-14-15-11/h1-5,18H,(H2,13,16).
What are the key properties of 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide?
3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide has a molecular weight of 354.12 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide is sourced from PubChem (CID 136952046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).