3-imidazol-1-ylbutanoic acid

C7H10N2O2 — CID 3101198

IUPAC3-imidazol-1-ylbutanoic acid
SMILESCC(CC(=O)O)n1ccnc1
InChIInChI=1S/C7H10N2O2/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11)
InChIKeyHLJDXGSNNOEKJD-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.92
Rot. Bonds3

About 3-imidazol-1-ylbutanoic acid

3-imidazol-1-ylbutanoic acid (PubChem CID 3101198) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-imidazol-1-ylbutanoic acid.

Molecular Properties

Compound Name3-imidazol-1-ylbutanoic acid
PubChem CID3101198
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3-imidazol-1-ylbutanoic acid
SMILESCC(CC(=O)O)n1ccnc1
InChIInChI=1S/C7H10N2O2/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11)
InChIKeyHLJDXGSNNOEKJD-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 3-imidazol-1-ylbutanoic acid?
The IUPAC name of 3-imidazol-1-ylbutanoic acid (CID 3101198) is 3-imidazol-1-ylbutanoic acid.
What is the SMILES notation for 3-imidazol-1-ylbutanoic acid?
The canonical SMILES for 3-imidazol-1-ylbutanoic acid is CC(CC(=O)O)n1ccnc1.
What is the InChIKey of 3-imidazol-1-ylbutanoic acid?
The InChIKey is HLJDXGSNNOEKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11).
What are the key properties of 3-imidazol-1-ylbutanoic acid?
3-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 3-imidazol-1-ylbutanoic acid is sourced from PubChem (CID 3101198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).