2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid

C7H9BrN2O2 — CID 57199101

IUPAC2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid
SMILESCCc1[nH]c(CBr)nc1C(=O)O
InChIInChI=1S/C7H9BrN2O2/c1-2-4-6(7(11)12)10-5(3-8)9-4/h2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeySLNOCZWPFVCHDY-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.57
Rot. Bonds3

About 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid

2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid (PubChem CID 57199101) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid
PubChem CID57199101
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid
SMILESCCc1[nH]c(CBr)nc1C(=O)O
InChIInChI=1S/C7H9BrN2O2/c1-2-4-6(7(11)12)10-5(3-8)9-4/h2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeySLNOCZWPFVCHDY-UHFFFAOYSA-N
XLogP1.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid (CID 57199101) is 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid is CCc1[nH]c(CBr)nc1C(=O)O.
What is the InChIKey of 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid?
The InChIKey is SLNOCZWPFVCHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-2-4-6(7(11)12)10-5(3-8)9-4/h2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid?
2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid has a molecular weight of 233.06 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 57199101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).