2-imidazol-1-ylbutanoic acid

C7H10N2O2 — CID 19961525

IUPAC2-imidazol-1-ylbutanoic acid
SMILESCCC(C(=O)O)n1ccnc1
InChIInChI=1S/C7H10N2O2/c1-2-6(7(10)11)9-4-3-8-5-9/h3-6H,2H2,1H3,(H,10,11)
InChIKeyRYIFBESXYBFFFR-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.92
Rot. Bonds3

About 2-imidazol-1-ylbutanoic acid

2-imidazol-1-ylbutanoic acid (PubChem CID 19961525) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 2-imidazol-1-ylbutanoic acid.

Molecular Properties

Compound Name2-imidazol-1-ylbutanoic acid
PubChem CID19961525
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name2-imidazol-1-ylbutanoic acid
SMILESCCC(C(=O)O)n1ccnc1
InChIInChI=1S/C7H10N2O2/c1-2-6(7(10)11)9-4-3-8-5-9/h3-6H,2H2,1H3,(H,10,11)
InChIKeyRYIFBESXYBFFFR-UHFFFAOYSA-N
XLogP0.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylbutanoic acid?
The IUPAC name of 2-imidazol-1-ylbutanoic acid (CID 19961525) is 2-imidazol-1-ylbutanoic acid.
What is the SMILES notation for 2-imidazol-1-ylbutanoic acid?
The canonical SMILES for 2-imidazol-1-ylbutanoic acid is CCC(C(=O)O)n1ccnc1.
What is the InChIKey of 2-imidazol-1-ylbutanoic acid?
The InChIKey is RYIFBESXYBFFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-2-6(7(10)11)9-4-3-8-5-9/h3-6H,2H2,1H3,(H,10,11).
What are the key properties of 2-imidazol-1-ylbutanoic acid?
2-imidazol-1-ylbutanoic acid has a molecular weight of 154.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylbutanoic acid is sourced from PubChem (CID 19961525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).