5-iodo-1,3,4-oxadiazole-2-carbonitrile

C3IN3O — CID 118983472

IUPAC5-iodo-1,3,4-oxadiazole-2-carbonitrile
SMILESN#Cc1nnc(I)o1
InChIInChI=1S/C3IN3O/c4-3-7-6-2(1-5)8-3
InChIKeyZSDGWHKTRBGWKH-UHFFFAOYSA-N
MW220.96 g/mol
LogP0.55
Rot. Bonds

About 5-iodo-1,3,4-oxadiazole-2-carbonitrile

5-iodo-1,3,4-oxadiazole-2-carbonitrile (PubChem CID 118983472) has the molecular formula C3IN3O and a molecular weight of 220.96 g/mol. Its IUPAC name is 5-iodo-1,3,4-oxadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-iodo-1,3,4-oxadiazole-2-carbonitrile
PubChem CID118983472
Molecular FormulaC3IN3O
Molecular Weight220.96 g/mol
Exact Mass220.91
IUPAC Name5-iodo-1,3,4-oxadiazole-2-carbonitrile
SMILESN#Cc1nnc(I)o1
InChIInChI=1S/C3IN3O/c4-3-7-6-2(1-5)8-3
InChIKeyZSDGWHKTRBGWKH-UHFFFAOYSA-N
XLogP0.55
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.96
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,3,4-oxadiazole-2-carbonitrile?
The IUPAC name of 5-iodo-1,3,4-oxadiazole-2-carbonitrile (CID 118983472) is 5-iodo-1,3,4-oxadiazole-2-carbonitrile.
What is the SMILES notation for 5-iodo-1,3,4-oxadiazole-2-carbonitrile?
The canonical SMILES for 5-iodo-1,3,4-oxadiazole-2-carbonitrile is N#Cc1nnc(I)o1.
What is the InChIKey of 5-iodo-1,3,4-oxadiazole-2-carbonitrile?
The InChIKey is ZSDGWHKTRBGWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3IN3O/c4-3-7-6-2(1-5)8-3.
What are the key properties of 5-iodo-1,3,4-oxadiazole-2-carbonitrile?
5-iodo-1,3,4-oxadiazole-2-carbonitrile has a molecular weight of 220.96 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,3,4-oxadiazole-2-carbonitrile is sourced from PubChem (CID 118983472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).