2-(1H-imidazol-5-yl)-3-phenylpropanoic acid

C12H12N2O2 — CID 10465893

IUPAC2-(1H-imidazol-5-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C12H12N2O2/c15-12(16)10(11-7-13-8-14-11)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,13,14)(H,15,16)
InChIKeySDEFAJDBJOMGJE-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.82
Rot. Bonds4

About 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid

2-(1H-imidazol-5-yl)-3-phenylpropanoic acid (PubChem CID 10465893) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-3-phenylpropanoic acid
PubChem CID10465893
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(1H-imidazol-5-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C12H12N2O2/c15-12(16)10(11-7-13-8-14-11)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,13,14)(H,15,16)
InChIKeySDEFAJDBJOMGJE-UHFFFAOYSA-N
XLogP1.82
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid (CID 10465893) is 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)c1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid?
The InChIKey is SDEFAJDBJOMGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)10(11-7-13-8-14-11)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid?
2-(1H-imidazol-5-yl)-3-phenylpropanoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 10465893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).