O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine

C9H9BrFNO3 — CID 117445396

IUPACO-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine
SMILESNOCCc1c(F)c(Br)cc2c1OCO2
InChIInChI=1S/C9H9BrFNO3/c10-6-3-7-9(14-4-13-7)5(8(6)11)1-2-15-12/h3H,1-2,4,12H2
InChIKeyMBNUQWCFCFLUDD-UHFFFAOYSA-N
MW278.08 g/mol
LogP1.75
Rot. Bonds3

About O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine

O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine (PubChem CID 117445396) has the molecular formula C9H9BrFNO3 and a molecular weight of 278.08 g/mol. Its IUPAC name is O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine
PubChem CID117445396
Molecular FormulaC9H9BrFNO3
Molecular Weight278.08 g/mol
Exact Mass276.97
IUPAC NameO-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine
SMILESNOCCc1c(F)c(Br)cc2c1OCO2
InChIInChI=1S/C9H9BrFNO3/c10-6-3-7-9(14-4-13-7)5(8(6)11)1-2-15-12/h3H,1-2,4,12H2
InChIKeyMBNUQWCFCFLUDD-UHFFFAOYSA-N
XLogP1.75
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine?
The IUPAC name of O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine (CID 117445396) is O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine.
What is the SMILES notation for O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine?
The canonical SMILES for O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine is NOCCc1c(F)c(Br)cc2c1OCO2.
What is the InChIKey of O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine?
The InChIKey is MBNUQWCFCFLUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO3/c10-6-3-7-9(14-4-13-7)5(8(6)11)1-2-15-12/h3H,1-2,4,12H2.
What are the key properties of O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine?
O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine has a molecular weight of 278.08 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)ethyl]hydroxylamine is sourced from PubChem (CID 117445396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).