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

C15H11ClN2O3 — CID 122189976

IUPAC4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol
SMILESOc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1O
InChIInChI=1S/C15H11ClN2O3/c16-11-4-2-10(3-5-11)15-17-14(21-18-15)8-9-1-6-12(19)13(20)7-9/h1-7,19-20H,8H2
InChIKeyWCHKPUNLFUXURP-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.39
Rot. Bonds3

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

4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol (PubChem CID 122189976) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol
PubChem CID122189976
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol
SMILESOc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1O
InChIInChI=1S/C15H11ClN2O3/c16-11-4-2-10(3-5-11)15-17-14(21-18-15)8-9-1-6-12(19)13(20)7-9/h1-7,19-20H,8H2
InChIKeyWCHKPUNLFUXURP-UHFFFAOYSA-N
XLogP3.39
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.39
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

4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889527
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345469
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845084
5-[(4-chlorophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole
CID 162730893
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
3-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62505666
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylazanium
CID 7385191
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63092250
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol (CID 122189976) is 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol is Oc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1O.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol?
The InChIKey is WCHKPUNLFUXURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c16-11-4-2-10(3-5-11)15-17-14(21-18-15)8-9-1-6-12(19)13(20)7-9/h1-7,19-20H,8H2.
What are the key properties of 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol?
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol has a molecular weight of 302.72 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 122189976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).