methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate

C12H12N2O2 — CID 39746324

IUPACmethyl 3-(2-methyl-1H-imidazol-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc(C)[nH]2)c1
InChIInChI=1S/C12H12N2O2/c1-8-13-7-11(14-8)9-4-3-5-10(6-9)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyYZYYWDBMSVQPMN-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.17
Rot. Bonds2

About methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate

methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate (PubChem CID 39746324) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-1H-imidazol-5-yl)benzoate
PubChem CID39746324
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 3-(2-methyl-1H-imidazol-5-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc(C)[nH]2)c1
InChIInChI=1S/C12H12N2O2/c1-8-13-7-11(14-8)9-4-3-5-10(6-9)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyYZYYWDBMSVQPMN-UHFFFAOYSA-N
XLogP2.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate?
The IUPAC name of methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate (CID 39746324) is methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate.
What is the SMILES notation for methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate?
The canonical SMILES for methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate is COC(=O)c1cccc(-c2cnc(C)[nH]2)c1.
What is the InChIKey of methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate?
The InChIKey is YZYYWDBMSVQPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-13-7-11(14-8)9-4-3-5-10(6-9)12(15)16-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate?
methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate has a molecular weight of 216.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-1H-imidazol-5-yl)benzoate is sourced from PubChem (CID 39746324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).