2-(5-ethylpyrimidin-2-yl)benzonitrile

C13H11N3 — CID 141346373

IUPAC2-(5-ethylpyrimidin-2-yl)benzonitrile
SMILESCCc1cnc(-c2ccccc2C#N)nc1
InChIInChI=1S/C13H11N3/c1-2-10-8-15-13(16-9-10)12-6-4-3-5-11(12)7-14/h3-6,8-9H,2H2,1H3
InChIKeySTIRCORJVFKBJR-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.58
Rot. Bonds2

About 2-(5-ethylpyrimidin-2-yl)benzonitrile

2-(5-ethylpyrimidin-2-yl)benzonitrile (PubChem CID 141346373) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(5-ethylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-ethylpyrimidin-2-yl)benzonitrile
PubChem CID141346373
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name2-(5-ethylpyrimidin-2-yl)benzonitrile
SMILESCCc1cnc(-c2ccccc2C#N)nc1
InChIInChI=1S/C13H11N3/c1-2-10-8-15-13(16-9-10)12-6-4-3-5-11(12)7-14/h3-6,8-9H,2H2,1H3
InChIKeySTIRCORJVFKBJR-UHFFFAOYSA-N
XLogP2.58
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 2-(5-ethylpyrimidin-2-yl)benzonitrile (CID 141346373) is 2-(5-ethylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 2-(5-ethylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2-(5-ethylpyrimidin-2-yl)benzonitrile is CCc1cnc(-c2ccccc2C#N)nc1.
What is the InChIKey of 2-(5-ethylpyrimidin-2-yl)benzonitrile?
The InChIKey is STIRCORJVFKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-2-10-8-15-13(16-9-10)12-6-4-3-5-11(12)7-14/h3-6,8-9H,2H2,1H3.
What are the key properties of 2-(5-ethylpyrimidin-2-yl)benzonitrile?
2-(5-ethylpyrimidin-2-yl)benzonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 141346373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).