methyl 3-(4,5-dimethylimidazol-1-yl)benzoate

C13H14N2O2 — CID 71378704

IUPACmethyl 3-(4,5-dimethylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2cnc(C)c2C)c1
InChIInChI=1S/C13H14N2O2/c1-9-10(2)15(8-14-9)12-6-4-5-11(7-12)13(16)17-3/h4-8H,1-3H3
InChIKeyRBQFVUCVQPFAFR-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.28
Rot. Bonds2

About methyl 3-(4,5-dimethylimidazol-1-yl)benzoate

methyl 3-(4,5-dimethylimidazol-1-yl)benzoate (PubChem CID 71378704) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 3-(4,5-dimethylimidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4,5-dimethylimidazol-1-yl)benzoate
PubChem CID71378704
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 3-(4,5-dimethylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2cnc(C)c2C)c1
InChIInChI=1S/C13H14N2O2/c1-9-10(2)15(8-14-9)12-6-4-5-11(7-12)13(16)17-3/h4-8H,1-3H3
InChIKeyRBQFVUCVQPFAFR-UHFFFAOYSA-N
XLogP2.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 3-(4-methylimidazol-1-yl)benzoate
CID 22224935
1-(3-chlorophenyl)-4,5-dimethylimidazole
CID 125478648
methyl 3-(2-bromoimidazol-1-yl)benzoate
CID 172993276
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
methyl 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)benzoate
CID 7749347
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate
CID 113333208
methyl 3-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172993340
CID 70265363
CID 70265363
CID 159558349
CID 159558349
CID 87965389
CID 87965389

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dimethylimidazol-1-yl)benzoate?
The IUPAC name of methyl 3-(4,5-dimethylimidazol-1-yl)benzoate (CID 71378704) is methyl 3-(4,5-dimethylimidazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(4,5-dimethylimidazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(4,5-dimethylimidazol-1-yl)benzoate is COC(=O)c1cccc(-n2cnc(C)c2C)c1.
What is the InChIKey of methyl 3-(4,5-dimethylimidazol-1-yl)benzoate?
The InChIKey is RBQFVUCVQPFAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-10(2)15(8-14-9)12-6-4-5-11(7-12)13(16)17-3/h4-8H,1-3H3.
What are the key properties of methyl 3-(4,5-dimethylimidazol-1-yl)benzoate?
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate has a molecular weight of 230.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-dimethylimidazol-1-yl)benzoate is sourced from PubChem (CID 71378704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).