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

C8H8N4O — CID 112595298

IUPAC1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
SMILESCC(O)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C8H8N4O/c1-6(13)4-12-5-11-7(2-9)8(12)3-10/h5-6,13H,4H2,1H3
InChIKeyQYWMAHKRWYKMGT-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.01
Rot. Bonds2

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

1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595298) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
PubChem CID112595298
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
SMILESCC(O)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C8H8N4O/c1-6(13)4-12-5-11-7(2-9)8(12)3-10/h5-6,13H,4H2,1H3
InChIKeyQYWMAHKRWYKMGT-UHFFFAOYSA-N
XLogP0.01
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
1-(2-hydroxy-3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
CID 112568361
1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595077
1-[(2S)-3-amino-2-hydroxypropyl]imidazole-4,5-dicarbonitrile
CID 130492578
1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile
CID 112595078
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
CID 112595254
1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
CID 75508781
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
CID 112595676
1-[2-(dimethylamino)ethyl]imidazole-4,5-dicarbonitrile
CID 112595521

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile (CID 112595298) is 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile is CC(O)Cn1cnc(C#N)c1C#N.
What is the InChIKey of 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is QYWMAHKRWYKMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-6(13)4-12-5-11-7(2-9)8(12)3-10/h5-6,13H,4H2,1H3.
What are the key properties of 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile?
1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 176.18 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).