1-prop-2-ynylimidazole-4,5-dicarbonitrile

C8H4N4 — CID 112595691

IUPAC1-prop-2-ynylimidazole-4,5-dicarbonitrile
SMILESC#CCn1cnc(C#N)c1C#N
InChIInChI=1S/C8H4N4/c1-2-3-12-6-11-7(4-9)8(12)5-10/h1,6H,3H2
InChIKeyYJXUJTXVGJOULA-UHFFFAOYSA-N
MW156.15 g/mol
LogP0.26
Rot. Bonds1

About 1-prop-2-ynylimidazole-4,5-dicarbonitrile

1-prop-2-ynylimidazole-4,5-dicarbonitrile (PubChem CID 112595691) has the molecular formula C8H4N4 and a molecular weight of 156.15 g/mol. Its IUPAC name is 1-prop-2-ynylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-prop-2-ynylimidazole-4,5-dicarbonitrile
PubChem CID112595691
Molecular FormulaC8H4N4
Molecular Weight156.15 g/mol
Exact Mass156.04
IUPAC Name1-prop-2-ynylimidazole-4,5-dicarbonitrile
SMILESC#CCn1cnc(C#N)c1C#N
InChIInChI=1S/C8H4N4/c1-2-3-12-6-11-7(4-9)8(12)5-10/h1,6H,3H2
InChIKeyYJXUJTXVGJOULA-UHFFFAOYSA-N
XLogP0.26
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595298
1-[2-(dimethylamino)ethyl]imidazole-4,5-dicarbonitrile
CID 112595521
1-nonylimidazole-4,5-dicarbonitrile
CID 112595489
1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595077
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
CID 112595254
1-[(2S)-3-amino-2-hydroxypropyl]imidazole-4,5-dicarbonitrile
CID 130492578
1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile
CID 112595329
1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595657
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylimidazole-4,5-dicarbonitrile?
The IUPAC name of 1-prop-2-ynylimidazole-4,5-dicarbonitrile (CID 112595691) is 1-prop-2-ynylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-prop-2-ynylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-prop-2-ynylimidazole-4,5-dicarbonitrile is C#CCn1cnc(C#N)c1C#N.
What is the InChIKey of 1-prop-2-ynylimidazole-4,5-dicarbonitrile?
The InChIKey is YJXUJTXVGJOULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4/c1-2-3-12-6-11-7(4-9)8(12)5-10/h1,6H,3H2.
What are the key properties of 1-prop-2-ynylimidazole-4,5-dicarbonitrile?
1-prop-2-ynylimidazole-4,5-dicarbonitrile has a molecular weight of 156.15 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).