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

C15H13N3O3 — CID 136888916

IUPAC4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCNc1ccccc1-c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C15H13N3O3/c1-16-11-5-3-2-4-10(11)15-17-14(18-21-15)9-6-7-12(19)13(20)8-9/h2-8,16,19-20H,1H3
InChIKeyFUSJBDVMIIWBLJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.86
Rot. Bonds3

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

4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136888916) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136888916
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCNc1ccccc1-c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C15H13N3O3/c1-16-11-5-3-2-4-10(11)15-17-14(18-21-15)9-6-7-12(19)13(20)8-9/h2-8,16,19-20H,1H3
InChIKeyFUSJBDVMIIWBLJ-UHFFFAOYSA-N
XLogP2.86
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 43514779
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 43519239
2-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809760
2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 62387567
N-methyl-2-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63841053
4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938627
2-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827116
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 107280132
5-[2-(methylamino)phenyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790321
4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888853
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405
N-methyl-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 43670382

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136888916) is 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is CNc1ccccc1-c1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is FUSJBDVMIIWBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-16-11-5-3-2-4-10(11)15-17-14(18-21-15)9-6-7-12(19)13(20)8-9/h2-8,16,19-20H,1H3.
What are the key properties of 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 283.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136888916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).