2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid

C13H8N4O2 — CID 112594969

IUPAC2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid
SMILESN#Cc1ncn(C(C(=O)O)c2ccccc2)c1C#N
InChIInChI=1S/C13H8N4O2/c14-6-10-11(7-15)17(8-16-10)12(13(18)19)9-4-2-1-3-5-9/h1-5,8,12H,(H,18,19)
InChIKeyCJSSUYHBKYOZRZ-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.30
Rot. Bonds3

About 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid

2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid (PubChem CID 112594969) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid
PubChem CID112594969
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid
SMILESN#Cc1ncn(C(C(=O)O)c2ccccc2)c1C#N
InChIInChI=1S/C13H8N4O2/c14-6-10-11(7-15)17(8-16-10)12(13(18)19)9-4-2-1-3-5-9/h1-5,8,12H,(H,18,19)
InChIKeyCJSSUYHBKYOZRZ-UHFFFAOYSA-N
XLogP1.30
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4,5-dicyanoimidazol-1-yl)propanoic acid
CID 107427784
1-[(2-bromophenyl)-phenylmethyl]imidazole-4,5-dicarbonitrile
CID 10316619
1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile
CID 112595248
1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile
CID 112595930
1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile
CID 12947421
1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile
CID 115944592
1-[2-amino-1-(4-chlorophenyl)propyl]imidazole-4,5-dicarbonitrile
CID 115944623
1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile
CID 175003192
1-pentan-2-ylimidazole-4,5-dicarbonitrile
CID 107887293
N-benzyl-2-(4,5-dicyanoimidazol-1-yl)-N-methylacetamide
CID 75508724
(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid
CID 91691043
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid?
The IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid (CID 112594969) is 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid.
What is the SMILES notation for 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid?
The canonical SMILES for 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid is N#Cc1ncn(C(C(=O)O)c2ccccc2)c1C#N.
What is the InChIKey of 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid?
The InChIKey is CJSSUYHBKYOZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c14-6-10-11(7-15)17(8-16-10)12(13(18)19)9-4-2-1-3-5-9/h1-5,8,12H,(H,18,19).
What are the key properties of 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid?
2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid has a molecular weight of 252.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid is sourced from PubChem (CID 112594969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).