4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol

C11H14BrNO3 — CID 115919658

IUPAC4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol
SMILESOc1c(Br)cccc1CNC1COCC1O
InChIInChI=1S/C11H14BrNO3/c12-8-3-1-2-7(11(8)15)4-13-9-5-16-6-10(9)14/h1-3,9-10,13-15H,4-6H2
InChIKeyGFXYTZYNMXXVSO-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.00
Rot. Bonds3

About 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol

4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol (PubChem CID 115919658) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol.

Molecular Properties

Compound Name4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol
PubChem CID115919658
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol
SMILESOc1c(Br)cccc1CNC1COCC1O
InChIInChI=1S/C11H14BrNO3/c12-8-3-1-2-7(11(8)15)4-13-9-5-16-6-10(9)14/h1-3,9-10,13-15H,4-6H2
InChIKeyGFXYTZYNMXXVSO-UHFFFAOYSA-N
XLogP1.00
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol?
The IUPAC name of 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol (CID 115919658) is 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol.
What is the SMILES notation for 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol?
The canonical SMILES for 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol is Oc1c(Br)cccc1CNC1COCC1O.
What is the InChIKey of 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol?
The InChIKey is GFXYTZYNMXXVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c12-8-3-1-2-7(11(8)15)4-13-9-5-16-6-10(9)14/h1-3,9-10,13-15H,4-6H2.
What are the key properties of 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol?
4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol has a molecular weight of 288.14 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-hydroxyphenyl)methylamino]oxolan-3-ol is sourced from PubChem (CID 115919658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).