ethane;3-(4-ethylimidazol-1-yl)benzonitrile

C14H17N3 — CID 168900537

IUPACethane;3-(4-ethylimidazol-1-yl)benzonitrile
SMILESCC.CCc1cn(-c2cccc(C#N)c2)cn1
InChIInChI=1S/C12H11N3.C2H6/c1-2-11-8-15(9-14-11)12-5-3-4-10(6-12)7-13;1-2/h3-6,8-9H,2H2,1H3;1-2H3
InChIKeyMBWPTVATHRFSIB-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.33
Rot. Bonds2

About ethane;3-(4-ethylimidazol-1-yl)benzonitrile

ethane;3-(4-ethylimidazol-1-yl)benzonitrile (PubChem CID 168900537) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is ethane;3-(4-ethylimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Nameethane;3-(4-ethylimidazol-1-yl)benzonitrile
PubChem CID168900537
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Nameethane;3-(4-ethylimidazol-1-yl)benzonitrile
SMILESCC.CCc1cn(-c2cccc(C#N)c2)cn1
InChIInChI=1S/C12H11N3.C2H6/c1-2-11-8-15(9-14-11)12-5-3-4-10(6-12)7-13;1-2/h3-6,8-9H,2H2,1H3;1-2H3
InChIKeyMBWPTVATHRFSIB-UHFFFAOYSA-N
XLogP3.33
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-propan-2-ylimidazol-1-yl)benzonitrile
CID 159805460
1-(3-cyanophenyl)imidazole-4-carboxylic acid
CID 69379074
ethyl 1-(3-cyanophenyl)-3-ethylpyrazole-5-carboxylate
CID 86201443
ethane;2-ethylpyridine;3-methylbenzonitrile
CID 145128447
1-(3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 102817654
3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile
CID 10125275
5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile
CID 175229447
3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
CID 82696240
3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile
CID 115371924
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
2-(3-cyanophenyl)-4,5-diethylpyrazole-3-carboxylic acid
CID 19361826
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-ethylimidazol-1-yl)benzonitrile?
The IUPAC name of ethane;3-(4-ethylimidazol-1-yl)benzonitrile (CID 168900537) is ethane;3-(4-ethylimidazol-1-yl)benzonitrile.
What is the SMILES notation for ethane;3-(4-ethylimidazol-1-yl)benzonitrile?
The canonical SMILES for ethane;3-(4-ethylimidazol-1-yl)benzonitrile is CC.CCc1cn(-c2cccc(C#N)c2)cn1.
What is the InChIKey of ethane;3-(4-ethylimidazol-1-yl)benzonitrile?
The InChIKey is MBWPTVATHRFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3.C2H6/c1-2-11-8-15(9-14-11)12-5-3-4-10(6-12)7-13;1-2/h3-6,8-9H,2H2,1H3;1-2H3.
What are the key properties of ethane;3-(4-ethylimidazol-1-yl)benzonitrile?
ethane;3-(4-ethylimidazol-1-yl)benzonitrile has a molecular weight of 227.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-ethylimidazol-1-yl)benzonitrile is sourced from PubChem (CID 168900537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).