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

C12H12N2O3 — CID 136928462

IUPAC3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nc(CC3CC3)no2)c1O
InChIInChI=1S/C12H12N2O3/c15-9-3-1-2-8(11(9)16)12-13-10(14-17-12)6-7-4-5-7/h1-3,7,15-16H,4-6H2
InChIKeyXQIOHSIELYJTOF-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.10
Rot. Bonds3

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

3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136928462) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136928462
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nc(CC3CC3)no2)c1O
InChIInChI=1S/C12H12N2O3/c15-9-3-1-2-8(11(9)16)12-13-10(14-17-12)6-7-4-5-7/h1-3,7,15-16H,4-6H2
InChIKeyXQIOHSIELYJTOF-UHFFFAOYSA-N
XLogP2.10
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.10
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

2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136670697
3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136983498
2-methyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82831134
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928505
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928419
2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 870621
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928412
5-isoquinolin-5-yl-3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56708391
3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928474
2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985852
2-amino-6-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712755
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136888724

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136928462) is 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is Oc1cccc(-c2nc(CC3CC3)no2)c1O.
What is the InChIKey of 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is XQIOHSIELYJTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-9-3-1-2-8(11(9)16)12-13-10(14-17-12)6-7-4-5-7/h1-3,7,15-16H,4-6H2.
What are the key properties of 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 232.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136928462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).