6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C12H11BrN2O4 — CID 136995197

IUPAC6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESNc1cc(-c2c(O)c(Br)cc3c2OCCCO3)no1
InChIInChI=1S/C12H11BrN2O4/c13-6-4-8-12(18-3-1-2-17-8)10(11(6)16)7-5-9(14)19-15-7/h4-5,16H,1-3,14H2
InChIKeyODYINDUOUVLVGA-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.55
Rot. Bonds1

About 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 136995197) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID136995197
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESNc1cc(-c2c(O)c(Br)cc3c2OCCCO3)no1
InChIInChI=1S/C12H11BrN2O4/c13-6-4-8-12(18-3-1-2-17-8)10(11(6)16)7-5-9(14)19-15-7/h4-5,16H,1-3,14H2
InChIKeyODYINDUOUVLVGA-UHFFFAOYSA-N
XLogP2.55
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol with MolForge

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Related Compounds

5-(5-amino-1,2-oxazol-3-yl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 136942211
5-(5-amino-1,2-oxazol-3-yl)-7-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 136992021
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
CID 117495906
5-(5-amino-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117339872
3-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
CID 117429491
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
CID 117420567
4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
CID 136966346
4-(5-amino-1,2-oxazol-3-yl)-6-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 137007271
2-(5-amino-1,2-oxazol-3-yl)-5-bromo-3,6-dimethylphenol
CID 136931070
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine
CID 117378355
3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazol-5-amine
CID 117409856
2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
CID 117486137

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 136995197) is 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is Nc1cc(-c2c(O)c(Br)cc3c2OCCCO3)no1.
What is the InChIKey of 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is ODYINDUOUVLVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c13-6-4-8-12(18-3-1-2-17-8)10(11(6)16)7-5-9(14)19-15-7/h4-5,16H,1-3,14H2.
What are the key properties of 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 327.13 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 136995197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).