4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide

C12H17BrN2O2 — CID 13294000

IUPAC4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide
SMILESCC(C)C(CO)/N=C(\NO)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2/c1-8(2)11(7-16)14-12(15-17)9-3-5-10(13)6-4-9/h3-6,8,11,16-17H,7H2,1-2H3,(H,14,15)
InChIKeyZBYUCQFEWPWDBD-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.19
Rot. Bonds4

About 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide

4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide (PubChem CID 13294000) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide
PubChem CID13294000
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide
SMILESCC(C)C(CO)/N=C(\NO)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2/c1-8(2)11(7-16)14-12(15-17)9-3-5-10(13)6-4-9/h3-6,8,11,16-17H,7H2,1-2H3,(H,14,15)
InChIKeyZBYUCQFEWPWDBD-UHFFFAOYSA-N
XLogP2.19
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.19
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
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N-(2-amino-2-methylpropyl)-4-bromobenzamide
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4-bromo-N'-methyl-N-(4-methylphenyl)benzenecarboximidamide
CID 3326849
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CID 121428385

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide?
The IUPAC name of 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide (CID 13294000) is 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide is CC(C)C(CO)/N=C(\NO)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide?
The InChIKey is ZBYUCQFEWPWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(2)11(7-16)14-12(15-17)9-3-5-10(13)6-4-9/h3-6,8,11,16-17H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide?
4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide has a molecular weight of 301.18 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hydroxy-N'-(1-hydroxy-3-methylbutan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 13294000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).