5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine

C9H7N3O3 — CID 63692453

IUPAC5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
SMILESNc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C9H7N3O3/c10-9-11-8(15-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12)
InChIKeyRSCMAKUZYPFFNK-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.05
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine

5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine (PubChem CID 63692453) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
PubChem CID63692453
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
SMILESNc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C9H7N3O3/c10-9-11-8(15-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12)
InChIKeyRSCMAKUZYPFFNK-UHFFFAOYSA-N
XLogP1.05
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61326268
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
CID 112571996
5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-amine;hydrochloride
CID 76848383
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61323972
5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-amine
CID 82472014
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53193097
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine (CID 63692453) is 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine is Nc1noc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine?
The InChIKey is RSCMAKUZYPFFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c10-9-11-8(15-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine?
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine has a molecular weight of 205.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 63692453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).