2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid

C10H16N2O3 — CID 116777777

IUPAC2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid
SMILESCCOC(C)(CC)c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C10H16N2O3/c1-4-10(3,15-5-2)9-11-6-7(12-9)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyLMDPFIZDGJUXOY-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.77
Rot. Bonds5

About 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid

2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 116777777) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid
PubChem CID116777777
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid
SMILESCCOC(C)(CC)c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C10H16N2O3/c1-4-10(3,15-5-2)9-11-6-7(12-9)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyLMDPFIZDGJUXOY-UHFFFAOYSA-N
XLogP1.77
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid (CID 116777777) is 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid is CCOC(C)(CC)c1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is LMDPFIZDGJUXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-10(3,15-5-2)9-11-6-7(12-9)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid?
2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 116777777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).