3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine

C10H7BrN2O3 — CID 117454787

IUPAC3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2cc(Br)cc3c2OCO3)no1
InChIInChI=1S/C10H7BrN2O3/c11-5-1-6(7-3-9(12)16-13-7)10-8(2-5)14-4-15-10/h1-3H,4,12H2
InChIKeyHBGAZIOIOLXDPA-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.41
Rot. Bonds1

About 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine

3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine (PubChem CID 117454787) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine
PubChem CID117454787
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Name3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2cc(Br)cc3c2OCO3)no1
InChIInChI=1S/C10H7BrN2O3/c11-5-1-6(7-3-9(12)16-13-7)10-8(2-5)14-4-15-10/h1-3H,4,12H2
InChIKeyHBGAZIOIOLXDPA-UHFFFAOYSA-N
XLogP2.41
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine (CID 117454787) is 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine is Nc1cc(-c2cc(Br)cc3c2OCO3)no1.
What is the InChIKey of 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine?
The InChIKey is HBGAZIOIOLXDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c11-5-1-6(7-3-9(12)16-13-7)10-8(2-5)14-4-15-10/h1-3H,4,12H2.
What are the key properties of 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine?
3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine has a molecular weight of 283.08 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine is sourced from PubChem (CID 117454787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).