2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide

C13H12BrN3O2 — CID 83140941

IUPAC2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide
SMILESCc1cc(Oc2ncccc2/C(N)=N/O)ccc1Br
InChIInChI=1S/C13H12BrN3O2/c1-8-7-9(4-5-11(8)14)19-13-10(12(15)17-18)3-2-6-16-13/h2-7,18H,1H3,(H2,15,17)
InChIKeyHKQXYVXUNYPKHH-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.04
Rot. Bonds3

About 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide

2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide (PubChem CID 83140941) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide
PubChem CID83140941
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide
SMILESCc1cc(Oc2ncccc2/C(N)=N/O)ccc1Br
InChIInChI=1S/C13H12BrN3O2/c1-8-7-9(4-5-11(8)14)19-13-10(12(15)17-18)3-2-6-16-13/h2-7,18H,1H3,(H2,15,17)
InChIKeyHKQXYVXUNYPKHH-UHFFFAOYSA-N
XLogP3.04
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-(4-bromo-3-methylphenoxy)-3-methylpyridine
CID 83139867
N'-hydroxy-2-(2,4,5-trichlorophenoxy)pyridine-3-carboximidamide
CID 43108551
2-(2-chloro-5-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide
CID 43364411
N'-hydroxy-2-(2-methoxyphenoxy)pyridine-3-carboximidamide
CID 24711030
2-(3-chloro-4-nitrophenoxy)-N'-hydroxypyridine-3-carboximidamide
CID 76935799
2-bromo-4-(4-bromo-3-methylphenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536246
4-(4-bromo-2,5-dichlorophenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 107658362
2-(4-chloro-3-methylphenoxy)-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 76916421
2-(3-hydroxyphenoxy)pyridine-3-carboxamide
CID 60870286
N-[[2-(4-bromo-3-methylphenoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 83134502
2-(4-bromo-3-fluorophenoxy)pyridine-3-carboxylic acid
CID 65203992
4-[(4-bromo-3-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 83141030

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide (CID 83140941) is 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide is Cc1cc(Oc2ncccc2/C(N)=N/O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide?
The InChIKey is HKQXYVXUNYPKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-7-9(4-5-11(8)14)19-13-10(12(15)17-18)3-2-6-16-13/h2-7,18H,1H3,(H2,15,17).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide?
2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide has a molecular weight of 322.16 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N'-hydroxypyridine-3-carboximidamide is sourced from PubChem (CID 83140941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).