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

C15H12N2O4 — CID 136889527

IUPAC4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESOc1ccc(Cc2nc(-c3ccc(O)c(O)c3)no2)cc1
InChIInChI=1S/C15H12N2O4/c18-11-4-1-9(2-5-11)7-14-16-15(17-21-14)10-3-6-12(19)13(20)8-10/h1-6,8,18-20H,7H2
InChIKeyIHMFDCHMNQCZRN-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.44
Rot. Bonds3

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

4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136889527) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136889527
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESOc1ccc(Cc2nc(-c3ccc(O)c(O)c3)no2)cc1
InChIInChI=1S/C15H12N2O4/c18-11-4-1-9(2-5-11)7-14-16-15(17-21-14)10-3-6-12(19)13(20)8-10/h1-6,8,18-20H,7H2
InChIKeyIHMFDCHMNQCZRN-UHFFFAOYSA-N
XLogP2.44
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.44
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-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol
CID 122189976
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845084
4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938573
4-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63844567
4-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845942
4-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 81273431
4-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65199728
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenol
CID 63851274
5-[(4-methylphenyl)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 895193
4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889011
2-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 107922223

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136889527) is 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is Oc1ccc(Cc2nc(-c3ccc(O)c(O)c3)no2)cc1.
What is the InChIKey of 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is IHMFDCHMNQCZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-11-4-1-9(2-5-11)7-14-16-15(17-21-14)10-3-6-12(19)13(20)8-10/h1-6,8,18-20H,7H2.
What are the key properties of 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 284.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136889527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).