3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile

C12H11N3O — CID 10822470

IUPAC3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCc2cnc[nH]2)c1
InChIInChI=1S/C12H11N3O/c13-7-10-2-1-3-12(6-10)16-5-4-11-8-14-9-15-11/h1-3,6,8-9H,4-5H2,(H,14,15)
InChIKeyWOKQBHSJSKUWNS-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile

3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile (PubChem CID 10822470) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile
PubChem CID10822470
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCc2cnc[nH]2)c1
InChIInChI=1S/C12H11N3O/c13-7-10-2-1-3-12(6-10)16-5-4-11-8-14-9-15-11/h1-3,6,8-9H,4-5H2,(H,14,15)
InChIKeyWOKQBHSJSKUWNS-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile (CID 10822470) is 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile is N#Cc1cccc(OCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile?
The InChIKey is WOKQBHSJSKUWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-7-10-2-1-3-12(6-10)16-5-4-11-8-14-9-15-11/h1-3,6,8-9H,4-5H2,(H,14,15).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile?
3-[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 3-[2-(1H-imidazol-5-yl)ethoxy]benzonitrile is sourced from PubChem (CID 10822470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).