4-(imidazol-1-ylmethyl)benzoate

C11H9N2O2- — CID 42555847

IUPAC4-(imidazol-1-ylmethyl)benzoate
SMILESO=C([O-])c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)/p-1
InChIKeyPBTHRDAMTTXZFL-UHFFFAOYSA-M
MW201.20 g/mol
LogP0.29
Rot. Bonds3

About 4-(imidazol-1-ylmethyl)benzoate

4-(imidazol-1-ylmethyl)benzoate (PubChem CID 42555847) has the molecular formula C11H9N2O2- and a molecular weight of 201.20 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)benzoate
PubChem CID42555847
Molecular FormulaC11H9N2O2-
Molecular Weight201.20 g/mol
Exact Mass201.07
IUPAC Name4-(imidazol-1-ylmethyl)benzoate
SMILESO=C([O-])c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)/p-1
InChIKeyPBTHRDAMTTXZFL-UHFFFAOYSA-M
XLogP0.29
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(imidazol-1-ylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(imidazol-1-ylmethyl)benzoate
CID 7219979
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
N-tert-butyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918479
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070
[3-(hydroxymethyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 121105751
N-[4-(imidazol-1-ylmethyl)phenyl]methanimine
CID 123643271
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
(4-ethylpiperazin-1-yl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 43924627
N-[2-(dimethylamino)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 46774109

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)benzoate?
The IUPAC name of 4-(imidazol-1-ylmethyl)benzoate (CID 42555847) is 4-(imidazol-1-ylmethyl)benzoate.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)benzoate?
The canonical SMILES for 4-(imidazol-1-ylmethyl)benzoate is O=C([O-])c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)benzoate?
The InChIKey is PBTHRDAMTTXZFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)/p-1.
What are the key properties of 4-(imidazol-1-ylmethyl)benzoate?
4-(imidazol-1-ylmethyl)benzoate has a molecular weight of 201.20 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)benzoate is sourced from PubChem (CID 42555847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).