2-imidazol-1-ylethyl benzoate

C12H12N2O2 — CID 3086314

IUPAC2-imidazol-1-ylethyl benzoate
SMILESO=C(OCCn1ccnc1)c1ccccc1
InChIInChI=1S/C12H12N2O2/c15-12(11-4-2-1-3-5-11)16-9-8-14-7-6-13-10-14/h1-7,10H,8-9H2
InChIKeyDPTKNRPHFRFPCX-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.74
Rot. Bonds4

About 2-imidazol-1-ylethyl benzoate

2-imidazol-1-ylethyl benzoate (PubChem CID 3086314) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl benzoate.

Molecular Properties

Compound Name2-imidazol-1-ylethyl benzoate
PubChem CID3086314
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-imidazol-1-ylethyl benzoate
SMILESO=C(OCCn1ccnc1)c1ccccc1
InChIInChI=1S/C12H12N2O2/c15-12(11-4-2-1-3-5-11)16-9-8-14-7-6-13-10-14/h1-7,10H,8-9H2
InChIKeyDPTKNRPHFRFPCX-UHFFFAOYSA-N
XLogP1.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl benzoate?
The IUPAC name of 2-imidazol-1-ylethyl benzoate (CID 3086314) is 2-imidazol-1-ylethyl benzoate.
What is the SMILES notation for 2-imidazol-1-ylethyl benzoate?
The canonical SMILES for 2-imidazol-1-ylethyl benzoate is O=C(OCCn1ccnc1)c1ccccc1.
What is the InChIKey of 2-imidazol-1-ylethyl benzoate?
The InChIKey is DPTKNRPHFRFPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(11-4-2-1-3-5-11)16-9-8-14-7-6-13-10-14/h1-7,10H,8-9H2.
What are the key properties of 2-imidazol-1-ylethyl benzoate?
2-imidazol-1-ylethyl benzoate has a molecular weight of 216.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylethyl benzoate is sourced from PubChem (CID 3086314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).