methyl 3-(4-methylimidazol-1-yl)benzoate

C12H12N2O2 — CID 22224935

IUPACmethyl 3-(4-methylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2cnc(C)c2)c1
InChIInChI=1S/C12H12N2O2/c1-9-7-14(8-13-9)11-5-3-4-10(6-11)12(15)16-2/h3-8H,1-2H3
InChIKeyXADHIERRCYKPBO-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.97
Rot. Bonds2

About methyl 3-(4-methylimidazol-1-yl)benzoate

methyl 3-(4-methylimidazol-1-yl)benzoate (PubChem CID 22224935) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 3-(4-methylimidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methylimidazol-1-yl)benzoate
PubChem CID22224935
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 3-(4-methylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2cnc(C)c2)c1
InChIInChI=1S/C12H12N2O2/c1-9-7-14(8-13-9)11-5-3-4-10(6-11)12(15)16-2/h3-8H,1-2H3
InChIKeyXADHIERRCYKPBO-UHFFFAOYSA-N
XLogP1.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylimidazol-1-yl)benzoic acid
CID 82512349
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
CID 70265363
CID 70265363
CID 159558349
CID 159558349
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
methyl 3-(2-bromoimidazol-1-yl)benzoate
CID 172993276
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
methyl 4-(4-methylimidazol-1-yl)naphthalene-1-carboxylate
CID 174719028
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-[3-(3-methoxycarbonylphenyl)-2-methylidene-4,5-dioxoimidazolidin-1-yl]benzoate
CID 21401471
methyl 3-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzoate
CID 90824928

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylimidazol-1-yl)benzoate?
The IUPAC name of methyl 3-(4-methylimidazol-1-yl)benzoate (CID 22224935) is methyl 3-(4-methylimidazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(4-methylimidazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(4-methylimidazol-1-yl)benzoate is COC(=O)c1cccc(-n2cnc(C)c2)c1.
What is the InChIKey of methyl 3-(4-methylimidazol-1-yl)benzoate?
The InChIKey is XADHIERRCYKPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-7-14(8-13-9)11-5-3-4-10(6-11)12(15)16-2/h3-8H,1-2H3.
What are the key properties of methyl 3-(4-methylimidazol-1-yl)benzoate?
methyl 3-(4-methylimidazol-1-yl)benzoate has a molecular weight of 216.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylimidazol-1-yl)benzoate is sourced from PubChem (CID 22224935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).