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

C10H7BrN2O3 — CID 117454777

IUPAC5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
SMILESNc1cc(-c2ccc3c(c2Br)OCO3)on1
InChIInChI=1S/C10H7BrN2O3/c11-9-5(7-3-8(12)13-16-7)1-2-6-10(9)15-4-14-6/h1-3H,4H2,(H2,12,13)
InChIKeyRCANGBAWLMXDQV-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.41
Rot. Bonds1

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

5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine (PubChem CID 117454777) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
PubChem CID117454777
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Name5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
SMILESNc1cc(-c2ccc3c(c2Br)OCO3)on1
InChIInChI=1S/C10H7BrN2O3/c11-9-5(7-3-8(12)13-16-7)1-2-6-10(9)15-4-14-6/h1-3H,4H2,(H2,12,13)
InChIKeyRCANGBAWLMXDQV-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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Related Compounds

5-(6-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454781
5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
CID 117349708
5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
CID 117349709
6-(3-amino-1,2-oxazol-5-yl)-1,3-benzodioxol-5-ol
CID 136993765
5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117478358
4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
CID 136966346
5-(6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117317439
5-(6-ethyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117335995
5-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117425013
5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117383164
5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
CID 117495870
5-(4-bromo-2-ethylphenyl)-1,2-oxazol-3-amine
CID 117420990

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine (CID 117454777) is 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine is Nc1cc(-c2ccc3c(c2Br)OCO3)on1.
What is the InChIKey of 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The InChIKey is RCANGBAWLMXDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c11-9-5(7-3-8(12)13-16-7)1-2-6-10(9)15-4-14-6/h1-3H,4H2,(H2,12,13).
What are the key properties of 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-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 5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117454777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).