2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile

C12H11N3O — CID 10488772

IUPAC2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCc1cnc[nH]1
InChIInChI=1S/C12H11N3O/c13-7-10-3-1-2-4-12(10)16-6-5-11-8-14-9-15-11/h1-4,8-9H,5-6H2,(H,14,15)
InChIKeyPKNKJAOFQPUEEO-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.90
Rot. Bonds4

About 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile

2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile (PubChem CID 10488772) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile
PubChem CID10488772
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCc1cnc[nH]1
InChIInChI=1S/C12H11N3O/c13-7-10-3-1-2-4-12(10)16-6-5-11-8-14-9-15-11/h1-4,8-9H,5-6H2,(H,14,15)
InChIKeyPKNKJAOFQPUEEO-UHFFFAOYSA-N
XLogP1.90
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile (CID 10488772) is 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCCc1cnc[nH]1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile?
The InChIKey is PKNKJAOFQPUEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-7-10-3-1-2-4-12(10)16-6-5-11-8-14-9-15-11/h1-4,8-9H,5-6H2,(H,14,15).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile?
2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile is sourced from PubChem (CID 10488772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).