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

C10H5N3O3 — CID 154190788

IUPAC5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
SMILESN#Cc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C10H5N3O3/c11-4-9-12-13-10(16-9)6-1-2-7-8(3-6)15-5-14-7/h1-3H,5H2
InChIKeyHJLYRXARYQOWNR-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.34
Rot. Bonds1

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

5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile (PubChem CID 154190788) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
PubChem CID154190788
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
SMILESN#Cc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C10H5N3O3/c11-4-9-12-13-10(16-9)6-1-2-7-8(3-6)15-5-14-7/h1-3H,5H2
InChIKeyHJLYRXARYQOWNR-UHFFFAOYSA-N
XLogP1.34
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363363
2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
CID 2372912
2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 756146
4-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 47059089
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
CID 82084841
5-(1,3-benzodioxol-5-yl)-N-cyclohexyl-1,3,4-oxadiazol-2-amine
CID 4799055
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2595466
6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 13381269
2-(1,3-benzodioxol-5-yl)-5-fluoro-[1,3]oxazolo[5,4-b]pyridine
CID 44555119
2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
CID 2572662

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile (CID 154190788) is 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile is N#Cc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile?
The InChIKey is HJLYRXARYQOWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O3/c11-4-9-12-13-10(16-9)6-1-2-7-8(3-6)15-5-14-7/h1-3H,5H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile?
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile has a molecular weight of 215.17 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 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-oxadiazole-2-carbonitrile is sourced from PubChem (CID 154190788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).