2-imidazol-1-ylacetic acid

C5H6N2O2 — CID 656129

IUPAC2-imidazol-1-ylacetic acid
SMILESO=C(O)Cn1ccnc1
InChIInChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
InChIKeyQAFBDRSXXHEXGB-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.03
Rot. Bonds2

About 2-imidazol-1-ylacetic acid

2-imidazol-1-ylacetic acid (PubChem CID 656129) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 2-imidazol-1-ylacetic acid.

Molecular Properties

Compound Name2-imidazol-1-ylacetic acid
PubChem CID656129
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name2-imidazol-1-ylacetic acid
SMILESO=C(O)Cn1ccnc1
InChIInChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
InChIKeyQAFBDRSXXHEXGB-UHFFFAOYSA-N
XLogP-0.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylacetic acid?
The IUPAC name of 2-imidazol-1-ylacetic acid (CID 656129) is 2-imidazol-1-ylacetic acid.
What is the SMILES notation for 2-imidazol-1-ylacetic acid?
The canonical SMILES for 2-imidazol-1-ylacetic acid is O=C(O)Cn1ccnc1.
What is the InChIKey of 2-imidazol-1-ylacetic acid?
The InChIKey is QAFBDRSXXHEXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9).
What are the key properties of 2-imidazol-1-ylacetic acid?
2-imidazol-1-ylacetic acid has a molecular weight of 126.11 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylacetic acid is sourced from PubChem (CID 656129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).