2-(4-pyrimidin-2-yloxyphenyl)acetonitrile

C12H9N3O — CID 2764393

IUPAC2-(4-pyrimidin-2-yloxyphenyl)acetonitrile
SMILESN#CCc1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C12H9N3O/c13-7-6-10-2-4-11(5-3-10)16-12-14-8-1-9-15-12/h1-5,8-9H,6H2
InChIKeyVGLKSOKLHZULPY-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.33
Rot. Bonds3

About 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile

2-(4-pyrimidin-2-yloxyphenyl)acetonitrile (PubChem CID 2764393) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-pyrimidin-2-yloxyphenyl)acetonitrile
PubChem CID2764393
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name2-(4-pyrimidin-2-yloxyphenyl)acetonitrile
SMILESN#CCc1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C12H9N3O/c13-7-6-10-2-4-11(5-3-10)16-12-14-8-1-9-15-12/h1-5,8-9H,6H2
InChIKeyVGLKSOKLHZULPY-UHFFFAOYSA-N
XLogP2.33
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile?
The IUPAC name of 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile (CID 2764393) is 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile is N#CCc1ccc(Oc2ncccn2)cc1.
What is the InChIKey of 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile?
The InChIKey is VGLKSOKLHZULPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-7-6-10-2-4-11(5-3-10)16-12-14-8-1-9-15-12/h1-5,8-9H,6H2.
What are the key properties of 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile?
2-(4-pyrimidin-2-yloxyphenyl)acetonitrile has a molecular weight of 211.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-yloxyphenyl)acetonitrile is sourced from PubChem (CID 2764393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).