2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile

C8H5N3O2 — CID 2821800

IUPAC2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile
SMILESN#CCOc1ccc2nonc2c1
InChIInChI=1S/C8H5N3O2/c9-3-4-12-6-1-2-7-8(5-6)11-13-10-7/h1-2,5H,4H2
InChIKeyIDBSEFPLQLTMPI-UHFFFAOYSA-N
MW175.15 g/mol
LogP1.13
Rot. Bonds2

About 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile

2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile (PubChem CID 2821800) has the molecular formula C8H5N3O2 and a molecular weight of 175.15 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile
PubChem CID2821800
Molecular FormulaC8H5N3O2
Molecular Weight175.15 g/mol
Exact Mass175.04
IUPAC Name2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile
SMILESN#CCOc1ccc2nonc2c1
InChIInChI=1S/C8H5N3O2/c9-3-4-12-6-1-2-7-8(5-6)11-13-10-7/h1-2,5H,4H2
InChIKeyIDBSEFPLQLTMPI-UHFFFAOYSA-N
XLogP1.13
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile?
The IUPAC name of 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile (CID 2821800) is 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile is N#CCOc1ccc2nonc2c1.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile?
The InChIKey is IDBSEFPLQLTMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O2/c9-3-4-12-6-1-2-7-8(5-6)11-13-10-7/h1-2,5H,4H2.
What are the key properties of 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile?
2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile has a molecular weight of 175.15 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-5-yloxy)acetonitrile is sourced from PubChem (CID 2821800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).