2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid

C8H6N4O2 — CID 20771420

IUPAC2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid
SMILESCc1nc(C#N)c(C#N)n1CC(=O)O
InChIInChI=1S/C8H6N4O2/c1-5-11-6(2-9)7(3-10)12(5)4-8(13)14/h4H2,1H3,(H,13,14)
InChIKeyNVGUDCNNBUWHMU-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.02
Rot. Bonds2

About 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid

2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid (PubChem CID 20771420) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid
PubChem CID20771420
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid
SMILESCc1nc(C#N)c(C#N)n1CC(=O)O
InChIInChI=1S/C8H6N4O2/c1-5-11-6(2-9)7(3-10)12(5)4-8(13)14/h4H2,1H3,(H,13,14)
InChIKeyNVGUDCNNBUWHMU-UHFFFAOYSA-N
XLogP0.02
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid?
The IUPAC name of 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid (CID 20771420) is 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid is Cc1nc(C#N)c(C#N)n1CC(=O)O.
What is the InChIKey of 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid?
The InChIKey is NVGUDCNNBUWHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c1-5-11-6(2-9)7(3-10)12(5)4-8(13)14/h4H2,1H3,(H,13,14).
What are the key properties of 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid?
2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid has a molecular weight of 190.16 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dicyano-2-methylimidazol-1-yl)acetic acid is sourced from PubChem (CID 20771420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).