2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile

C13H8N4O — CID 116833380

IUPAC2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile
SMILESN#CC(c1ccc2ncoc2c1)c1cnccn1
InChIInChI=1S/C13H8N4O/c14-6-10(12-7-15-3-4-16-12)9-1-2-11-13(5-9)18-8-17-11/h1-5,7-8,10H
InChIKeyGJZCXZJSUMDXAS-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.27
Rot. Bonds2

About 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile

2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile (PubChem CID 116833380) has the molecular formula C13H8N4O and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile
PubChem CID116833380
Molecular FormulaC13H8N4O
Molecular Weight236.23 g/mol
Exact Mass236.07
IUPAC Name2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile
SMILESN#CC(c1ccc2ncoc2c1)c1cnccn1
InChIInChI=1S/C13H8N4O/c14-6-10(12-7-15-3-4-16-12)9-1-2-11-13(5-9)18-8-17-11/h1-5,7-8,10H
InChIKeyGJZCXZJSUMDXAS-UHFFFAOYSA-N
XLogP2.27
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile (CID 116833380) is 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile is N#CC(c1ccc2ncoc2c1)c1cnccn1.
What is the InChIKey of 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile?
The InChIKey is GJZCXZJSUMDXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O/c14-6-10(12-7-15-3-4-16-12)9-1-2-11-13(5-9)18-8-17-11/h1-5,7-8,10H.
What are the key properties of 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile?
2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile has a molecular weight of 236.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile is sourced from PubChem (CID 116833380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).