sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate

C8H5N4NaO2 — CID 20771419

IUPACsodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate
SMILESCc1nc(C#N)c(C#N)n1CC(=O)[O-].[Na+]
InChIInChI=1S/C8H6N4O2.Na/c1-5-11-6(2-9)7(3-10)12(5)4-8(13)14;/h4H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyFFNPKZDEIWOJOY-UHFFFAOYSA-M
MW212.14 g/mol
LogP-4.31
Rot. Bonds2

About sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate

sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate (PubChem CID 20771419) has the molecular formula C8H5N4NaO2 and a molecular weight of 212.14 g/mol. Its IUPAC name is sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate.

Molecular Properties

Compound Namesodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate
PubChem CID20771419
Molecular FormulaC8H5N4NaO2
Molecular Weight212.14 g/mol
Exact Mass212.03
IUPAC Namesodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate
SMILESCc1nc(C#N)c(C#N)n1CC(=O)[O-].[Na+]
InChIInChI=1S/C8H6N4O2.Na/c1-5-11-6(2-9)7(3-10)12(5)4-8(13)14;/h4H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyFFNPKZDEIWOJOY-UHFFFAOYSA-M
XLogP-4.31
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 5-4.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate?
The IUPAC name of sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate (CID 20771419) is sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate.
What is the SMILES notation for sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate?
The canonical SMILES for sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate is Cc1nc(C#N)c(C#N)n1CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate?
The InChIKey is FFNPKZDEIWOJOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N4O2.Na/c1-5-11-6(2-9)7(3-10)12(5)4-8(13)14;/h4H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate?
sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate has a molecular weight of 212.14 g/mol, XLogP of -4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate is sourced from PubChem (CID 20771419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).