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

C8H12N2O3 — CID 117225039

IUPAC3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid
SMILESCC(C)c1c(C(=O)O)[nH]c(=O)n1C
InChIInChI=1S/C8H12N2O3/c1-4(2)6-5(7(11)12)9-8(13)10(6)3/h4H,1-3H3,(H,9,13)(H,11,12)
InChIKeyOPGLDGQVFPQJBC-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.54
Rot. Bonds2

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

3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid (PubChem CID 117225039) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid
PubChem CID117225039
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid
SMILESCC(C)c1c(C(=O)O)[nH]c(=O)n1C
InChIInChI=1S/C8H12N2O3/c1-4(2)6-5(7(11)12)9-8(13)10(6)3/h4H,1-3H3,(H,9,13)(H,11,12)
InChIKeyOPGLDGQVFPQJBC-UHFFFAOYSA-N
XLogP0.54
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2,4-dioxo-6-propan-2-ylpyrimidine-5-carboxylic acid
CID 125451512
4-(2-hydroxyethyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid
CID 117225077
4-cyano-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid
CID 14416609
3-methyl-4-(2-methylphenyl)-2-oxo-1H-imidazole-5-carboxylic acid
CID 117225050
4-(2-fluorophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylic acid
CID 117225051
5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid
CID 84729551
2-methyl-3,4-di(propan-2-yl)-1H-pyrazol-5-one
CID 90310299
3-methyl-6-(methylamino)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 66988333
5-ethyl-3-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 84658017
4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid
CID 84626604
3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 83818293
sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate
CID 23664810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid (CID 117225039) is 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid is CC(C)c1c(C(=O)O)[nH]c(=O)n1C.
What is the InChIKey of 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid?
The InChIKey is OPGLDGQVFPQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4(2)6-5(7(11)12)9-8(13)10(6)3/h4H,1-3H3,(H,9,13)(H,11,12).
What are the key properties of 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid?
3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-4-propan-2-yl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117225039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).