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

C12H11N3 — CID 55254692

IUPAC2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCC(c1cnc[nH]1)c1ccccc1C#N
InChIInChI=1S/C12H11N3/c1-9(12-7-14-8-15-12)11-5-3-2-4-10(11)6-13/h2-5,7-9H,1H3,(H,14,15)
InChIKeyZVJMPHGRUITSPU-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.43
Rot. Bonds2

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

2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile (PubChem CID 55254692) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile
PubChem CID55254692
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCC(c1cnc[nH]1)c1ccccc1C#N
InChIInChI=1S/C12H11N3/c1-9(12-7-14-8-15-12)11-5-3-2-4-10(11)6-13/h2-5,7-9H,1H3,(H,14,15)
InChIKeyZVJMPHGRUITSPU-UHFFFAOYSA-N
XLogP2.43
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;5-(1-phenylethyl)-1H-imidazole
CID 123176556
[3-[1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methanol
CID 14950643
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
5-[bis(2-methylphenyl)methyl]-1H-imidazole
CID 13071795
5-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1H-imidazole
CID 171381974
4-[(1S)-1-(1H-imidazol-5-yl)ethyl]pyridine
CID 129387018
2-(difluoromethyl)benzonitrile
CID 57421356
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
CID 56942165
2-(1H-imidazol-5-yl)-2-(methylamino)acetonitrile
CID 84817577
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
2-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methoxy-(1H-imidazol-5-yl)methyl]benzonitrile
CID 57240684

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile (CID 55254692) is 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile is CC(c1cnc[nH]1)c1ccccc1C#N.
What is the InChIKey of 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile?
The InChIKey is ZVJMPHGRUITSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-9(12-7-14-8-15-12)11-5-3-2-4-10(11)6-13/h2-5,7-9H,1H3,(H,14,15).
What are the key properties of 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile?
2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 55254692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).