ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate

C8H12N2O2 — CID 12543860

IUPACethyl 2-(5-methyl-1H-imidazol-4-yl)acetate
SMILESCCOC(=O)Cc1nc[nH]c1C
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)4-7-6(2)9-5-10-7/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyZDWOHOYMNCMSLM-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.82
Rot. Bonds3

About ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate

ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate (PubChem CID 12543860) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-1H-imidazol-4-yl)acetate
PubChem CID12543860
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 2-(5-methyl-1H-imidazol-4-yl)acetate
SMILESCCOC(=O)Cc1nc[nH]c1C
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)4-7-6(2)9-5-10-7/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyZDWOHOYMNCMSLM-UHFFFAOYSA-N
XLogP0.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate (CID 12543860) is ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate is CCOC(=O)Cc1nc[nH]c1C.
What is the InChIKey of ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate?
The InChIKey is ZDWOHOYMNCMSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-12-8(11)4-7-6(2)9-5-10-7/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate?
ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate has a molecular weight of 168.20 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate is sourced from PubChem (CID 12543860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).