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

C9H7N3O3 — CID 3067251

IUPAC5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C9H7N3O3/c10-9-12-11-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12)
InChIKeyRDYBBDXAHGPAOB-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.05
Rot. Bonds1

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

5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 3067251) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine
PubChem CID3067251
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C9H7N3O3/c10-9-12-11-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12)
InChIKeyRDYBBDXAHGPAOB-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

1,3,4-Oxadiazol-2-amine, 5-(1,3-benzodioxol-5-yl)-N-phenyl-
CID 100596
5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 256462
2-(Benzo[d][1,3]dioxol-5-yl)-1,3,4-oxadiazole
CID 2372912
2-((5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetic acid
CID 1084438
5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 356902
5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 679504
2-(1,3-Benzodioxol-5-yl)-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 753120
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4441763
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
2-(1,3-Benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 831631
2-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazole
CID 653848
2,5-Bis(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
CID 781458

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine (CID 3067251) is 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine is Nc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is RDYBBDXAHGPAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c10-9-12-11-8(15-9)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)-1,3,4-oxadiazol-2-amine?
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-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)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 3067251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).