2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole

C9H6N2O3 — CID 2372912

IUPAC2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
SMILESc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C9H6N2O3/c1-2-7-8(14-5-13-7)3-6(1)9-11-10-4-12-9/h1-4H,5H2
InChIKeyZVZVERHQRHUEKO-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.47
Rot. Bonds1

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

2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole (PubChem CID 2372912) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
PubChem CID2372912
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
SMILESc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C9H6N2O3/c1-2-7-8(14-5-13-7)3-6(1)9-11-10-4-12-9/h1-4H,5H2
InChIKeyZVZVERHQRHUEKO-UHFFFAOYSA-N
XLogP1.47
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 8528159
2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde
CID 53407581
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
CID 154190788
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 7908176
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 17490684
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 18082174
2-(4-bromo-3-iodophenyl)-1,3,4-oxadiazole
CID 171373723
2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 756146
N-ethyl-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701914

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole (CID 2372912) is 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole is c1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole?
The InChIKey is ZVZVERHQRHUEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c1-2-7-8(14-5-13-7)3-6(1)9-11-10-4-12-9/h1-4H,5H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole has a molecular weight of 190.16 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 2372912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).