2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile

C12H9N3O2 — CID 155776614

IUPAC2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccccc1-c1nccc(=O)[nH]1
InChIInChI=1S/C12H9N3O2/c13-6-8-17-10-4-2-1-3-9(10)12-14-7-5-11(16)15-12/h1-5,7H,8H2,(H,14,15,16)
InChIKeyGPEGGDIGQRZNOO-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.34
Rot. Bonds3

About 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile

2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile (PubChem CID 155776614) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile
PubChem CID155776614
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccccc1-c1nccc(=O)[nH]1
InChIInChI=1S/C12H9N3O2/c13-6-8-17-10-4-2-1-3-9(10)12-14-7-5-11(16)15-12/h1-5,7H,8H2,(H,14,15,16)
InChIKeyGPEGGDIGQRZNOO-UHFFFAOYSA-N
XLogP1.34
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile (CID 155776614) is 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile is N#CCOc1ccccc1-c1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile?
The InChIKey is GPEGGDIGQRZNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-6-8-17-10-4-2-1-3-9(10)12-14-7-5-11(16)15-12/h1-5,7H,8H2,(H,14,15,16).
What are the key properties of 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile?
2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile has a molecular weight of 227.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile is sourced from PubChem (CID 155776614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).