methyl 2-(4,5-dimethylimidazol-1-yl)acetate

C8H12N2O2 — CID 54193685

IUPACmethyl 2-(4,5-dimethylimidazol-1-yl)acetate
SMILESCOC(=O)Cn1cnc(C)c1C
InChIInChI=1S/C8H12N2O2/c1-6-7(2)10(5-9-6)4-8(11)12-3/h5H,4H2,1-3H3
InChIKeyQEMPAWSHYQALTJ-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.67
Rot. Bonds2

About methyl 2-(4,5-dimethylimidazol-1-yl)acetate

methyl 2-(4,5-dimethylimidazol-1-yl)acetate (PubChem CID 54193685) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 2-(4,5-dimethylimidazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethylimidazol-1-yl)acetate
PubChem CID54193685
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 2-(4,5-dimethylimidazol-1-yl)acetate
SMILESCOC(=O)Cn1cnc(C)c1C
InChIInChI=1S/C8H12N2O2/c1-6-7(2)10(5-9-6)4-8(11)12-3/h5H,4H2,1-3H3
InChIKeyQEMPAWSHYQALTJ-UHFFFAOYSA-N
XLogP0.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethylimidazol-1-yl)acetate?
The IUPAC name of methyl 2-(4,5-dimethylimidazol-1-yl)acetate (CID 54193685) is methyl 2-(4,5-dimethylimidazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4,5-dimethylimidazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4,5-dimethylimidazol-1-yl)acetate is COC(=O)Cn1cnc(C)c1C.
What is the InChIKey of methyl 2-(4,5-dimethylimidazol-1-yl)acetate?
The InChIKey is QEMPAWSHYQALTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6-7(2)10(5-9-6)4-8(11)12-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-(4,5-dimethylimidazol-1-yl)acetate?
methyl 2-(4,5-dimethylimidazol-1-yl)acetate has a molecular weight of 168.20 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethylimidazol-1-yl)acetate is sourced from PubChem (CID 54193685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).