2,4,5-tricyanoimidazole-2-carboxylic acid

C7HN5O2 — CID 122587991

IUPAC2,4,5-tricyanoimidazole-2-carboxylic acid
SMILESN#CC1=NC(C#N)(C(=O)O)N=C1C#N
InChIInChI=1S/C7HN5O2/c8-1-4-5(2-9)12-7(3-10,11-4)6(13)14/h(H,13,14)
InChIKeyRJYYOPJSIKDOHO-UHFFFAOYSA-N
MW187.12 g/mol
LogP-0.77
Rot. Bonds1

About 2,4,5-tricyanoimidazole-2-carboxylic acid

2,4,5-tricyanoimidazole-2-carboxylic acid (PubChem CID 122587991) has the molecular formula C7HN5O2 and a molecular weight of 187.12 g/mol. Its IUPAC name is 2,4,5-tricyanoimidazole-2-carboxylic acid.

Molecular Properties

Compound Name2,4,5-tricyanoimidazole-2-carboxylic acid
PubChem CID122587991
Molecular FormulaC7HN5O2
Molecular Weight187.12 g/mol
Exact Mass187.01
IUPAC Name2,4,5-tricyanoimidazole-2-carboxylic acid
SMILESN#CC1=NC(C#N)(C(=O)O)N=C1C#N
InChIInChI=1S/C7HN5O2/c8-1-4-5(2-9)12-7(3-10,11-4)6(13)14/h(H,13,14)
InChIKeyRJYYOPJSIKDOHO-UHFFFAOYSA-N
XLogP-0.77
TPSA133.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tricyanoimidazole-2-carboxylic acid?
The IUPAC name of 2,4,5-tricyanoimidazole-2-carboxylic acid (CID 122587991) is 2,4,5-tricyanoimidazole-2-carboxylic acid.
What is the SMILES notation for 2,4,5-tricyanoimidazole-2-carboxylic acid?
The canonical SMILES for 2,4,5-tricyanoimidazole-2-carboxylic acid is N#CC1=NC(C#N)(C(=O)O)N=C1C#N.
What is the InChIKey of 2,4,5-tricyanoimidazole-2-carboxylic acid?
The InChIKey is RJYYOPJSIKDOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HN5O2/c8-1-4-5(2-9)12-7(3-10,11-4)6(13)14/h(H,13,14).
What are the key properties of 2,4,5-tricyanoimidazole-2-carboxylic acid?
2,4,5-tricyanoimidazole-2-carboxylic acid has a molecular weight of 187.12 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tricyanoimidazole-2-carboxylic acid is sourced from PubChem (CID 122587991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).