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

C13H14N2O3 — CID 136889877

IUPAC4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCC1(C)CC1c1noc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C13H14N2O3/c1-13(2)6-8(13)11-14-12(18-15-11)7-3-4-9(16)10(17)5-7/h3-5,8,16-17H,6H2,1-2H3
InChIKeyAVYWGFUDKMXSAA-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.66
Rot. Bonds2

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

4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136889877) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136889877
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCC1(C)CC1c1noc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C13H14N2O3/c1-13(2)6-8(13)11-14-12(18-15-11)7-3-4-9(16)10(17)5-7/h3-5,8,16-17H,6H2,1-2H3
InChIKeyAVYWGFUDKMXSAA-UHFFFAOYSA-N
XLogP2.66
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.66
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

5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136700964
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904556
2-[4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]anilino]ethanol
CID 107925177
4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904480
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenol
CID 79732351
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diol
CID 136904389
2-amino-6-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136938694
2-methyl-4-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751119
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904519
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114016525
2-methoxy-5-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 97160932
4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904541

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136889877) is 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is CC1(C)CC1c1noc(-c2ccc(O)c(O)c2)n1.
What is the InChIKey of 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is AVYWGFUDKMXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2)6-8(13)11-14-12(18-15-11)7-3-4-9(16)10(17)5-7/h3-5,8,16-17H,6H2,1-2H3.
What are the key properties of 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 246.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136889877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).