4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid

C6H5N3O3 — CID 14416609

IUPAC4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid
SMILESCn1c(C#N)c(C(=O)O)[nH]c1=O
InChIInChI=1S/C6H5N3O3/c1-9-3(2-7)4(5(10)11)8-6(9)12/h1H3,(H,8,12)(H,10,11)
InChIKeyOXJGTPCHGCXOJL-UHFFFAOYSA-N
MW167.12 g/mol
LogP-0.72
Rot. Bonds1

About 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid

4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid (PubChem CID 14416609) has the molecular formula C6H5N3O3 and a molecular weight of 167.12 g/mol. Its IUPAC name is 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid
PubChem CID14416609
Molecular FormulaC6H5N3O3
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid
SMILESCn1c(C#N)c(C(=O)O)[nH]c1=O
InChIInChI=1S/C6H5N3O3/c1-9-3(2-7)4(5(10)11)8-6(9)12/h1H3,(H,8,12)(H,10,11)
InChIKeyOXJGTPCHGCXOJL-UHFFFAOYSA-N
XLogP-0.72
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid (CID 14416609) is 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid is Cn1c(C#N)c(C(=O)O)[nH]c1=O.
What is the InChIKey of 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid?
The InChIKey is OXJGTPCHGCXOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3/c1-9-3(2-7)4(5(10)11)8-6(9)12/h1H3,(H,8,12)(H,10,11).
What are the key properties of 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid?
4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid has a molecular weight of 167.12 g/mol, XLogP of -0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 14416609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).