4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide

C13H12BrN3O2 — CID 77022595

IUPAC4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(COc2cncc(Br)c2)cc1
InChIInChI=1S/C13H12BrN3O2/c14-11-5-12(7-16-6-11)19-8-9-1-3-10(4-2-9)13(15)17-18/h1-7,18H,8H2,(H2,15,17)
InChIKeyXQAXAJVMOBEHIK-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.52
Rot. Bonds4

About 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide

4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77022595) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77022595
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(COc2cncc(Br)c2)cc1
InChIInChI=1S/C13H12BrN3O2/c14-11-5-12(7-16-6-11)19-8-9-1-3-10(4-2-9)13(15)17-18/h1-7,18H,8H2,(H2,15,17)
InChIKeyXQAXAJVMOBEHIK-UHFFFAOYSA-N
XLogP2.52
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.52
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

3-bromo-5-phenylmethoxypyridine
CID 15389198
4-[(4-bromo-3-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 83141030
N'-hydroxy-4-[(5-methyl-3-pyridinyl)methoxy]benzenecarboximidamide
CID 102881387
4-[(4-ethoxyphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 24690580
N'-hydroxy-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 57368818
2-[(5-bromo-3-pyridinyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 104797666
4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide
CID 114482278
4-[(3,5-dimethylphenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 61028751
4-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602735
2-[(5-bromo-3-pyridinyl)oxy]-N'-hydroxy-6-methylpyridine-4-carboximidamide
CID 137013818
4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]-N'-hydroxybenzenecarboximidamide
CID 167646824
5-[(5-bromo-3-pyridinyl)methoxy]pyridine-3-carboxylic acid
CID 104795977

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide (CID 77022595) is 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(COc2cncc(Br)c2)cc1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XQAXAJVMOBEHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-11-5-12(7-16-6-11)19-8-9-1-3-10(4-2-9)13(15)17-18/h1-7,18H,8H2,(H2,15,17).
What are the key properties of 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide?
4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 322.16 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77022595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).