3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C14H8BrClN2O3 — CID 136928478

IUPAC3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nc(-c3ccc(Cl)c(Br)c3)no2)c1O
InChIInChI=1S/C14H8BrClN2O3/c15-9-6-7(4-5-10(9)16)13-17-14(21-18-13)8-2-1-3-11(19)12(8)20/h1-6,19-20H
InChIKeyXFTMDRDOQXTXNE-UHFFFAOYSA-N
MW367.59 g/mol
LogP4.23
Rot. Bonds2

About 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136928478) has the molecular formula C14H8BrClN2O3 and a molecular weight of 367.59 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136928478
Molecular FormulaC14H8BrClN2O3
Molecular Weight367.59 g/mol
Exact Mass365.94
IUPAC Name3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nc(-c3ccc(Cl)c(Br)c3)no2)c1O
InChIInChI=1S/C14H8BrClN2O3/c15-9-6-7(4-5-10(9)16)13-17-14(21-18-13)8-2-1-3-11(19)12(8)20/h1-6,19-20H
InChIKeyXFTMDRDOQXTXNE-UHFFFAOYSA-N
XLogP4.23
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-chlorophenol
CID 136920369
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136888724
5-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706897
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928412
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-amine
CID 136924193
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 115565473
4-[5-(3-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136690616
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904204
3-[5-(3-amino-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921176
2-amino-6-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888709
2-amino-6-[3-(3-fluoro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136810050

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136928478) is 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is Oc1cccc(-c2nc(-c3ccc(Cl)c(Br)c3)no2)c1O.
What is the InChIKey of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is XFTMDRDOQXTXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN2O3/c15-9-6-7(4-5-10(9)16)13-17-14(21-18-13)8-2-1-3-11(19)12(8)20/h1-6,19-20H.
What are the key properties of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 367.59 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136928478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).