3-methyl-2H-imidazole-1-carboxylic acid

C5H8N2O2 — CID 154232993

IUPAC3-methyl-2H-imidazole-1-carboxylic acid
SMILESCN1C=CN(C(=O)O)C1
InChIInChI=1S/C5H8N2O2/c1-6-2-3-7(4-6)5(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKeyZMXZIBBECHOIJE-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.34
Rot. Bonds

About 3-methyl-2H-imidazole-1-carboxylic acid

3-methyl-2H-imidazole-1-carboxylic acid (PubChem CID 154232993) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-methyl-2H-imidazole-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2H-imidazole-1-carboxylic acid
PubChem CID154232993
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name3-methyl-2H-imidazole-1-carboxylic acid
SMILESCN1C=CN(C(=O)O)C1
InChIInChI=1S/C5H8N2O2/c1-6-2-3-7(4-6)5(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKeyZMXZIBBECHOIJE-UHFFFAOYSA-N
XLogP0.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-imidazole-1-carboxylic acid?
The IUPAC name of 3-methyl-2H-imidazole-1-carboxylic acid (CID 154232993) is 3-methyl-2H-imidazole-1-carboxylic acid.
What is the SMILES notation for 3-methyl-2H-imidazole-1-carboxylic acid?
The canonical SMILES for 3-methyl-2H-imidazole-1-carboxylic acid is CN1C=CN(C(=O)O)C1.
What is the InChIKey of 3-methyl-2H-imidazole-1-carboxylic acid?
The InChIKey is ZMXZIBBECHOIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-6-2-3-7(4-6)5(8)9/h2-3H,4H2,1H3,(H,8,9).
What are the key properties of 3-methyl-2H-imidazole-1-carboxylic acid?
3-methyl-2H-imidazole-1-carboxylic acid has a molecular weight of 128.13 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-imidazole-1-carboxylic acid is sourced from PubChem (CID 154232993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).