2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile

C13H13N3O — CID 117052836

IUPAC2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)c1nccn1C
InChIInChI=1S/C13H13N3O/c1-10(13-15-7-8-16(13)2)17-12-6-4-3-5-11(12)9-14/h3-8,10H,1-2H3
InChIKeyWJFFLAKPCKKTKA-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.43
Rot. Bonds3

About 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile

2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile (PubChem CID 117052836) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile
PubChem CID117052836
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)c1nccn1C
InChIInChI=1S/C13H13N3O/c1-10(13-15-7-8-16(13)2)17-12-6-4-3-5-11(12)9-14/h3-8,10H,1-2H3
InChIKeyWJFFLAKPCKKTKA-UHFFFAOYSA-N
XLogP2.43
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-(1-methylimidazol-2-yl)ethoxy]phenyl]methanamine
CID 117052114
2-[[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carbonitrile
CID 18109382
ethane;propane;2-propan-2-yloxybenzonitrile
CID 145341858
2-(1-cyanoethoxy)benzonitrile
CID 60644293
3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
CID 117096768
2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 153316431
2-(1-methylimidazol-2-yl)-2-phenylacetonitrile
CID 116834667
3-methoxy-4-[1-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 117052364
methyl 3-(2-cyanophenoxy)butanoate
CID 43536058
2-[3-(1-phenylethoxy)propoxy]benzonitrile
CID 43289518
4-cyano-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923268
fluoroform;2-(1-methoxyethyl)-1-methylimidazole
CID 174709320

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile (CID 117052836) is 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile is CC(Oc1ccccc1C#N)c1nccn1C.
What is the InChIKey of 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile?
The InChIKey is WJFFLAKPCKKTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10(13-15-7-8-16(13)2)17-12-6-4-3-5-11(12)9-14/h3-8,10H,1-2H3.
What are the key properties of 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile?
2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 117052836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).