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

C10H7BrN2O4 — CID 136966346

IUPAC4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
SMILESNc1cc(-c2c(O)c(Br)cc3c2OCO3)on1
InChIInChI=1S/C10H7BrN2O4/c11-4-1-6-10(16-3-15-6)8(9(4)14)5-2-7(12)13-17-5/h1-2,14H,3H2,(H2,12,13)
InChIKeySYSDWEWCLWFGNB-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.12
Rot. Bonds1

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

4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol (PubChem CID 136966346) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
PubChem CID136966346
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Name4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
SMILESNc1cc(-c2c(O)c(Br)cc3c2OCO3)on1
InChIInChI=1S/C10H7BrN2O4/c11-4-1-6-10(16-3-15-6)8(9(4)14)5-2-7(12)13-17-5/h1-2,14H,3H2,(H2,12,13)
InChIKeySYSDWEWCLWFGNB-UHFFFAOYSA-N
XLogP2.12
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(6-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454781
5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
CID 117349709
5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
CID 117349708
5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454777
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
6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 136995197
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
3-(3-amino-1,2-oxazol-5-yl)-4-bromo-2,6-dimethylphenol
CID 117454901
3-(3-amino-1,2-oxazol-5-yl)-5-bromo-4-fluorobenzene-1,2-diol
CID 136968361
4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
CID 117409291
5-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117425013

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol?
The IUPAC name of 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol (CID 136966346) is 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol is Nc1cc(-c2c(O)c(Br)cc3c2OCO3)on1.
What is the InChIKey of 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol?
The InChIKey is SYSDWEWCLWFGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c11-4-1-6-10(16-3-15-6)8(9(4)14)5-2-7(12)13-17-5/h1-2,14H,3H2,(H2,12,13).
What are the key properties of 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol?
4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol has a molecular weight of 299.08 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol is sourced from PubChem (CID 136966346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).