3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide

C9H11BrN2O2 — CID 82799087

IUPAC3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
SMILESCCOc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C9H11BrN2O2/c1-2-14-8-4-3-6(5-7(8)10)9(11)12-13/h3-5,13H,2H2,1H3,(H2,11,12)
InChIKeyJHHCGIAYGOJVNU-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.94
Rot. Bonds3

About 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide

3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide (PubChem CID 82799087) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
PubChem CID82799087
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
SMILESCCOc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C9H11BrN2O2/c1-2-14-8-4-3-6(5-7(8)10)9(11)12-13/h3-5,13H,2H2,1H3,(H2,11,12)
InChIKeyJHHCGIAYGOJVNU-UHFFFAOYSA-N
XLogP1.94
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088
4-ethoxy-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 6014558
3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 82798865
3-bromo-4-butan-2-yloxy-N'-hydroxybenzenecarboximidamide
CID 82800140
3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 106665807
3-bromo-4-(2-ethylhexoxy)-N'-hydroxybenzenecarboximidamide
CID 82798762
3-ethoxy-4-(3-ethoxypropoxy)-N'-hydroxybenzenecarboximidamide
CID 77058145
3-bromo-N'-hydroxy-4-phenoxybenzenecarboximidamide
CID 82799401
4-[(2,4-dibromophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483303
4-cyclohexyloxy-3-ethoxy-N'-hydroxybenzenecarboximidamide
CID 76899248
4-(2-butoxyethoxy)-3-ethoxy-N'-hydroxybenzenecarboximidamide
CID 76905016

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide (CID 82799087) is 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide is CCOc1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide?
The InChIKey is JHHCGIAYGOJVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-2-14-8-4-3-6(5-7(8)10)9(11)12-13/h3-5,13H,2H2,1H3,(H2,11,12).
What are the key properties of 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide?
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide has a molecular weight of 259.10 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82799087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).