3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid

C9H14N2O3 — CID 65172635

IUPAC3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid
SMILESCCOCCn1c(C(=O)O)cnc1C
InChIInChI=1S/C9H14N2O3/c1-3-14-5-4-11-7(2)10-6-8(11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyHSEPKBHALYMVCB-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.93
Rot. Bonds5

About 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid

3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid (PubChem CID 65172635) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid
PubChem CID65172635
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid
SMILESCCOCCn1c(C(=O)O)cnc1C
InChIInChI=1S/C9H14N2O3/c1-3-14-5-4-11-7(2)10-6-8(11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyHSEPKBHALYMVCB-UHFFFAOYSA-N
XLogP0.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid (CID 65172635) is 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid is CCOCCn1c(C(=O)O)cnc1C.
What is the InChIKey of 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid?
The InChIKey is HSEPKBHALYMVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-14-5-4-11-7(2)10-6-8(11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid?
3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).