1-(2-phenylethyl)imidazole-2-carboxylic acid

C12H12N2O2 — CID 18442041

IUPAC1-(2-phenylethyl)imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1CCc1ccccc1
InChIInChI=1S/C12H12N2O2/c15-12(16)11-13-7-9-14(11)8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyGMEPZUWKBDASKY-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.82
Rot. Bonds4

About 1-(2-phenylethyl)imidazole-2-carboxylic acid

1-(2-phenylethyl)imidazole-2-carboxylic acid (PubChem CID 18442041) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(2-phenylethyl)imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylethyl)imidazole-2-carboxylic acid
PubChem CID18442041
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-(2-phenylethyl)imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1CCc1ccccc1
InChIInChI=1S/C12H12N2O2/c15-12(16)11-13-7-9-14(11)8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyGMEPZUWKBDASKY-UHFFFAOYSA-N
XLogP1.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)imidazole-2-carboxylic acid?
The IUPAC name of 1-(2-phenylethyl)imidazole-2-carboxylic acid (CID 18442041) is 1-(2-phenylethyl)imidazole-2-carboxylic acid.
What is the SMILES notation for 1-(2-phenylethyl)imidazole-2-carboxylic acid?
The canonical SMILES for 1-(2-phenylethyl)imidazole-2-carboxylic acid is O=C(O)c1nccn1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)imidazole-2-carboxylic acid?
The InChIKey is GMEPZUWKBDASKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)11-13-7-9-14(11)8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16).
What are the key properties of 1-(2-phenylethyl)imidazole-2-carboxylic acid?
1-(2-phenylethyl)imidazole-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)imidazole-2-carboxylic acid is sourced from PubChem (CID 18442041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).