5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine

C12H11BrN2O3 — CID 117495870

IUPAC5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
SMILESCc1c(Br)c(-c2cc(N)no2)cc2c1OCCO2
InChIInChI=1S/C12H11BrN2O3/c1-6-11(13)7(8-5-10(14)15-18-8)4-9-12(6)17-3-2-16-9/h4-5H,2-3H2,1H3,(H2,14,15)
InChIKeyIOGLKNHNVSTABJ-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.77
Rot. Bonds1

About 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine

5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine (PubChem CID 117495870) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
PubChem CID117495870
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
SMILESCc1c(Br)c(-c2cc(N)no2)cc2c1OCCO2
InChIInChI=1S/C12H11BrN2O3/c1-6-11(13)7(8-5-10(14)15-18-8)4-9-12(6)17-3-2-16-9/h4-5H,2-3H2,1H3,(H2,14,15)
InChIKeyIOGLKNHNVSTABJ-UHFFFAOYSA-N
XLogP2.77
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine with MolForge

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Related Compounds

5-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazol-3-amine
CID 117423939
5-(6-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454781
5-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117478358
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
CID 117373049
5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454777
5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-3-amine
CID 117344208
5-(2-bromo-3-fluoro-5-methylphenyl)-1,2-oxazol-3-amine
CID 117430199
5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine
CID 117445855
4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
CID 136966346
5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
CID 117349709
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117485122
5-(6-ethyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117335995

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine (CID 117495870) is 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine is Cc1c(Br)c(-c2cc(N)no2)cc2c1OCCO2.
What is the InChIKey of 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine?
The InChIKey is IOGLKNHNVSTABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-6-11(13)7(8-5-10(14)15-18-8)4-9-12(6)17-3-2-16-9/h4-5H,2-3H2,1H3,(H2,14,15).
What are the key properties of 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine?
5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine has a molecular weight of 311.14 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117495870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).