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

C12H12N2O2 — CID 14926405

IUPAC1-(1-phenylethyl)imidazole-2-carboxylic acid
SMILESCC(c1ccccc1)n1ccnc1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-7-13-11(14)12(15)16/h2-9H,1H3,(H,15,16)
InChIKeyJMHMSRUKQIGVQC-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.19
Rot. Bonds3

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

1-(1-phenylethyl)imidazole-2-carboxylic acid (PubChem CID 14926405) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(1-phenylethyl)imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-phenylethyl)imidazole-2-carboxylic acid
PubChem CID14926405
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-(1-phenylethyl)imidazole-2-carboxylic acid
SMILESCC(c1ccccc1)n1ccnc1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-7-13-11(14)12(15)16/h2-9H,1H3,(H,15,16)
InChIKeyJMHMSRUKQIGVQC-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)imidazole-2-carboxylic acid?
The IUPAC name of 1-(1-phenylethyl)imidazole-2-carboxylic acid (CID 14926405) is 1-(1-phenylethyl)imidazole-2-carboxylic acid.
What is the SMILES notation for 1-(1-phenylethyl)imidazole-2-carboxylic acid?
The canonical SMILES for 1-(1-phenylethyl)imidazole-2-carboxylic acid is CC(c1ccccc1)n1ccnc1C(=O)O.
What is the InChIKey of 1-(1-phenylethyl)imidazole-2-carboxylic acid?
The InChIKey is JMHMSRUKQIGVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-7-13-11(14)12(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 1-(1-phenylethyl)imidazole-2-carboxylic acid?
1-(1-phenylethyl)imidazole-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)imidazole-2-carboxylic acid is sourced from PubChem (CID 14926405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).