3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate

C7H12BF4N2O2- — CID 158556817

IUPAC3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate
SMILESCN1C=CN(CCC(=O)O)C1.F[B-](F)(F)F
InChIInChI=1S/C7H12N2O2.BF4/c1-8-4-5-9(6-8)3-2-7(10)11;2-1(3,4)5/h4-5H,2-3,6H2,1H3,(H,10,11);/q;-1
InChIKeyHQJZGJZKVZLILR-UHFFFAOYSA-N
MW242.99 g/mol
LogP1.44
Rot. Bonds3

About 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate

3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate (PubChem CID 158556817) has the molecular formula C7H12BF4N2O2- and a molecular weight of 242.99 g/mol. Its IUPAC name is 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate.

Molecular Properties

Compound Name3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate
PubChem CID158556817
Molecular FormulaC7H12BF4N2O2-
Molecular Weight242.99 g/mol
Exact Mass243.09
IUPAC Name3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate
SMILESCN1C=CN(CCC(=O)O)C1.F[B-](F)(F)F
InChIInChI=1S/C7H12N2O2.BF4/c1-8-4-5-9(6-8)3-2-7(10)11;2-1(3,4)5/h4-5H,2-3,6H2,1H3,(H,10,11);/q;-1
InChIKeyHQJZGJZKVZLILR-UHFFFAOYSA-N
XLogP1.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.99
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate?
The IUPAC name of 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate (CID 158556817) is 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate.
What is the SMILES notation for 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate?
The canonical SMILES for 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate is CN1C=CN(CCC(=O)O)C1.F[B-](F)(F)F.
What is the InChIKey of 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate?
The InChIKey is HQJZGJZKVZLILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2.BF4/c1-8-4-5-9(6-8)3-2-7(10)11;2-1(3,4)5/h4-5H,2-3,6H2,1H3,(H,10,11);/q;-1.
What are the key properties of 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate?
3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate has a molecular weight of 242.99 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2H-imidazol-1-yl)propanoic acid tetrafluoroborate is sourced from PubChem (CID 158556817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).