3-(imidazol-1-ylmethyl)benzoate

C11H9N2O2- — CID 7219979

IUPAC3-(imidazol-1-ylmethyl)benzoate
SMILESO=C([O-])c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7H2,(H,14,15)/p-1
InChIKeyIGQPNWMJMSQCKW-UHFFFAOYSA-M
MW201.21 g/mol
LogP0.29
Rot. Bonds3

About 3-(imidazol-1-ylmethyl)benzoate

3-(imidazol-1-ylmethyl)benzoate (PubChem CID 7219979) has the molecular formula C11H9N2O2- and a molecular weight of 201.21 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)benzoate
PubChem CID7219979
Molecular FormulaC11H9N2O2-
Molecular Weight201.21 g/mol
Exact Mass201.07
IUPAC Name3-(imidazol-1-ylmethyl)benzoate
SMILESO=C([O-])c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7H2,(H,14,15)/p-1
InChIKeyIGQPNWMJMSQCKW-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 ≤ 500201.21
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(imidazol-1-ylmethyl)benzoate
CID 42555847
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
3-(imidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49344596
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666
3-(imidazol-1-ylmethyl)-N-methyl-N-(2-methylsulfonylphenyl)benzamide
CID 167746306
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
N-[2-(1-benzofuran-2-yl)ethyl]-3-(imidazol-1-ylmethyl)benzamide
CID 122134954
3-(imidazol-1-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 155945227
3-(imidazol-1-ylmethyl)-N-[(4-methylthiophen-3-yl)methyl]benzamide
CID 154795295
2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
CID 43698229
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3-(imidazol-1-ylmethyl)benzamide
CID 155945255

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)benzoate?
The IUPAC name of 3-(imidazol-1-ylmethyl)benzoate (CID 7219979) is 3-(imidazol-1-ylmethyl)benzoate.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)benzoate?
The canonical SMILES for 3-(imidazol-1-ylmethyl)benzoate is O=C([O-])c1cccc(Cn2ccnc2)c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)benzoate?
The InChIKey is IGQPNWMJMSQCKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7H2,(H,14,15)/p-1.
What are the key properties of 3-(imidazol-1-ylmethyl)benzoate?
3-(imidazol-1-ylmethyl)benzoate has a molecular weight of 201.21 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 3-(imidazol-1-ylmethyl)benzoate is sourced from PubChem (CID 7219979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).