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

C11H13N3O3 — CID 136938627

IUPAC4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCC(C)Nc1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C11H13N3O3/c1-6(2)12-11-13-10(14-17-11)7-3-4-8(15)9(16)5-7/h3-6,15-16H,1-2H3,(H,12,13,14)
InChIKeyIFEUNICVHODRGY-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.97
Rot. Bonds3

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

4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136938627) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136938627
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCC(C)Nc1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C11H13N3O3/c1-6(2)12-11-13-10(14-17-11)7-3-4-8(15)9(16)5-7/h3-6,15-16H,1-2H3,(H,12,13,14)
InChIKeyIFEUNICVHODRGY-UHFFFAOYSA-N
XLogP1.97
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.97
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'}

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Related Compounds

4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889543
4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888916
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405
4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938573
3-(2-methylfuran-3-yl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 104790794
5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 136889617
4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888836
4-[5-(methylamino)-1,2,4-oxadiazol-3-yl]phenol
CID 136889344
4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888941
4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888853
4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889527
3-[5-(methylamino)-1,2,4-oxadiazol-3-yl]phenol
CID 107921953

Frequently Asked Questions

What is the IUPAC name of 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136938627) is 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is CC(C)Nc1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is IFEUNICVHODRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-6(2)12-11-13-10(14-17-11)7-3-4-8(15)9(16)5-7/h3-6,15-16H,1-2H3,(H,12,13,14).
What are the key properties of 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 235.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136938627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).