2-(1H-imidazol-2-yl)butanoic acid

C7H10N2O2 — CID 82595361

IUPAC2-(1H-imidazol-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1ncc[nH]1
InChIInChI=1S/C7H10N2O2/c1-2-5(7(10)11)6-8-3-4-9-6/h3-5H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyMCKHCWCYNKCKNU-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.99
Rot. Bonds3

About 2-(1H-imidazol-2-yl)butanoic acid

2-(1H-imidazol-2-yl)butanoic acid (PubChem CID 82595361) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)butanoic acid
PubChem CID82595361
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name2-(1H-imidazol-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1ncc[nH]1
InChIInChI=1S/C7H10N2O2/c1-2-5(7(10)11)6-8-3-4-9-6/h3-5H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyMCKHCWCYNKCKNU-UHFFFAOYSA-N
XLogP0.99
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)butanoic acid?
The IUPAC name of 2-(1H-imidazol-2-yl)butanoic acid (CID 82595361) is 2-(1H-imidazol-2-yl)butanoic acid.
What is the SMILES notation for 2-(1H-imidazol-2-yl)butanoic acid?
The canonical SMILES for 2-(1H-imidazol-2-yl)butanoic acid is CCC(C(=O)O)c1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-yl)butanoic acid?
The InChIKey is MCKHCWCYNKCKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-2-5(7(10)11)6-8-3-4-9-6/h3-5H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(1H-imidazol-2-yl)butanoic acid?
2-(1H-imidazol-2-yl)butanoic acid has a molecular weight of 154.17 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)butanoic acid is sourced from PubChem (CID 82595361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).