1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile

C8H5N5 — CID 112568362

IUPAC1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile
SMILESN#CCCn1cnc(C#N)c1C#N
InChIInChI=1S/C8H5N5/c9-2-1-3-13-6-12-7(4-10)8(13)5-11/h6H,1,3H2
InChIKeyUEFLTPYKCZOAEM-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.54
Rot. Bonds2

About 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile

1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile (PubChem CID 112568362) has the molecular formula C8H5N5 and a molecular weight of 171.16 g/mol. Its IUPAC name is 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile
PubChem CID112568362
Molecular FormulaC8H5N5
Molecular Weight171.16 g/mol
Exact Mass171.05
IUPAC Name1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile
SMILESN#CCCn1cnc(C#N)c1C#N
InChIInChI=1S/C8H5N5/c9-2-1-3-13-6-12-7(4-10)8(13)5-11/h6H,1,3H2
InChIKeyUEFLTPYKCZOAEM-UHFFFAOYSA-N
XLogP0.54
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-methyl-1H-imidazole-4-carbonitrile
CID 11051635
1-Methyl-1H-imidazole-4,5-dicarbonitrile
CID 583268
4-amino-1-methyl-1H-imidazole-5-carbonitrile
CID 407624
2-Fluoro-1-methylimidazole-4,5-dicarbonitrile
CID 10773133
1-(2-Bromoethoxymethyl)imidazole-4,5-dicarbonitrile
CID 3006671
N-(5-cyano-1-methyl-1H-imidazol-4-yl)-N-methylcyanamide
CID 146682601
1,4,5-Trimethyl-1H-imidazole
CID 573598
1-Ethyl-1H-imidazole-4,5-dicarbonitrile
CID 15721926
(Z)-N'-(5-cyano-1-methyl-1H-imidazol-4-yl)-N,N-dimethylmethanimidamide
CID 10352234
(E)-N'-(5-cyano-1-methyl-1H-imidazol-4-yl)-N,N-dimethylethanimidamide
CID 145913165
2-(Difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile
CID 138985010
1-Methyl-5-(trifluoromethyl)imidazole-4-carbonitrile
CID 164686208

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile (CID 112568362) is 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile is N#CCCn1cnc(C#N)c1C#N.
What is the InChIKey of 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is UEFLTPYKCZOAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5/c9-2-1-3-13-6-12-7(4-10)8(13)5-11/h6H,1,3H2.
What are the key properties of 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile?
1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 171.16 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112568362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).