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

C14H9BrN2O3 — CID 136928412

IUPAC3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nc(-c3ccccc3Br)no2)c1O
InChIInChI=1S/C14H9BrN2O3/c15-10-6-2-1-4-8(10)13-16-14(20-17-13)9-5-3-7-11(18)12(9)19/h1-7,18-19H
InChIKeySBBCVYBEHBIFCQ-UHFFFAOYSA-N
MW333.14 g/mol
LogP3.58
Rot. Bonds2

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

3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136928412) has the molecular formula C14H9BrN2O3 and a molecular weight of 333.14 g/mol. Its IUPAC name is 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136928412
Molecular FormulaC14H9BrN2O3
Molecular Weight333.14 g/mol
Exact Mass331.98
IUPAC Name3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nc(-c3ccccc3Br)no2)c1O
InChIInChI=1S/C14H9BrN2O3/c15-10-6-2-1-4-8(10)13-16-14(20-17-13)9-5-3-7-11(18)12(9)19/h1-7,18-19H
InChIKeySBBCVYBEHBIFCQ-UHFFFAOYSA-N
XLogP3.58
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 53.58
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

3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928478
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136888724
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
CID 135572389
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928477
5-(2-bromophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 750612
2-amino-6-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712713
3-(2-bromophenyl)-N,N-dimethyl-1,2,4-oxadiazol-5-amine
CID 102218667
3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 63773373
4-[5-(3-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136690616
4-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63844567
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411790
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928462

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136928412) is 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is Oc1cccc(-c2nc(-c3ccccc3Br)no2)c1O.
What is the InChIKey of 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is SBBCVYBEHBIFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3/c15-10-6-2-1-4-8(10)13-16-14(20-17-13)9-5-3-7-11(18)12(9)19/h1-7,18-19H.
What are the key properties of 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 333.14 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136928412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).