5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine

C11H9BrN2O3 — CID 117478358

IUPAC5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
SMILESCc1c(-c2cc(N)no2)cc(Br)c2c1OCO2
InChIInChI=1S/C11H9BrN2O3/c1-5-6(8-3-9(13)14-17-8)2-7(12)11-10(5)15-4-16-11/h2-3H,4H2,1H3,(H2,13,14)
InChIKeyOWHUAJIGTGVNCH-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.72
Rot. Bonds1

About 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine

5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine (PubChem CID 117478358) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
PubChem CID117478358
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
SMILESCc1c(-c2cc(N)no2)cc(Br)c2c1OCO2
InChIInChI=1S/C11H9BrN2O3/c1-5-6(8-3-9(13)14-17-8)2-7(12)11-10(5)15-4-16-11/h2-3H,4H2,1H3,(H2,13,14)
InChIKeyOWHUAJIGTGVNCH-UHFFFAOYSA-N
XLogP2.72
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.72
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-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454777
5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
CID 117495870
5-(5-bromo-4-methoxy-2-methylphenyl)-1,2-oxazol-3-amine
CID 117454912
5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
CID 117349709
4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
CID 136966346
5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117450694
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-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117317439
6-(3-amino-1,2-oxazol-5-yl)-1,3-benzodioxol-5-ol
CID 136993765

Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine (CID 117478358) is 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine is Cc1c(-c2cc(N)no2)cc(Br)c2c1OCO2.
What is the InChIKey of 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The InChIKey is OWHUAJIGTGVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-5-6(8-3-9(13)14-17-8)2-7(12)11-10(5)15-4-16-11/h2-3H,4H2,1H3,(H2,13,14).
What are the key properties of 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine has a molecular weight of 297.11 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117478358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).