3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid

C8H11BrN2O2 — CID 141135914

IUPAC3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid
SMILESCc1ncn(CCCBr)c1C(=O)O
InChIInChI=1S/C8H11BrN2O2/c1-6-7(8(12)13)11(5-10-6)4-2-3-9/h5H,2-4H2,1H3,(H,12,13)
InChIKeyXHGILVZNQMALBZ-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.67
Rot. Bonds4

About 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid

3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid (PubChem CID 141135914) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid
PubChem CID141135914
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid
SMILESCc1ncn(CCCBr)c1C(=O)O
InChIInChI=1S/C8H11BrN2O2/c1-6-7(8(12)13)11(5-10-6)4-2-3-9/h5H,2-4H2,1H3,(H,12,13)
InChIKeyXHGILVZNQMALBZ-UHFFFAOYSA-N
XLogP1.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid (CID 141135914) is 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid is Cc1ncn(CCCBr)c1C(=O)O.
What is the InChIKey of 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid?
The InChIKey is XHGILVZNQMALBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-6-7(8(12)13)11(5-10-6)4-2-3-9/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid?
3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid has a molecular weight of 247.09 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 141135914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).