2-(5-methylimidazol-1-yl)ethyl acetate

C8H12N2O2 — CID 154705387

IUPAC2-(5-methylimidazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1cncc1C
InChIInChI=1S/C8H12N2O2/c1-7-5-9-6-10(7)3-4-12-8(2)11/h5-6H,3-4H2,1-2H3
InChIKeyPPFRHWVRDOLMQD-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.75
Rot. Bonds3

About 2-(5-methylimidazol-1-yl)ethyl acetate

2-(5-methylimidazol-1-yl)ethyl acetate (PubChem CID 154705387) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(5-methylimidazol-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-methylimidazol-1-yl)ethyl acetate
PubChem CID154705387
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(5-methylimidazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1cncc1C
InChIInChI=1S/C8H12N2O2/c1-7-5-9-6-10(7)3-4-12-8(2)11/h5-6H,3-4H2,1-2H3
InChIKeyPPFRHWVRDOLMQD-UHFFFAOYSA-N
XLogP0.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid
CID 82513648
5-methyl-1-(4-propan-2-yloxybutyl)imidazole
CID 116798985
ethane;5-methyl-1-propylimidazole
CID 143939633
methane;2-(5-methylimidazol-1-yl)acetic acid
CID 159313681
[3-(5-methylimidazol-1-yl)-1-phenylpropyl] carbamate
CID 174613982
5-methyl-1-(3-methylbutyl)imidazole
CID 58133948
1-(methoxymethyl)-5-methylimidazole
CID 146432143
2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate
CID 16741814
benzyl 2-(5-methylimidazol-1-yl)acetate
CID 118639372
1-ethyl-5-methylimidazole;hydrobromide
CID 175481904
2-(5-nitroimidazol-1-yl)ethyl pentanoate
CID 154144049
2-(5-acetamido-2-methylimidazol-1-yl)ethyl acetate
CID 5200400

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylimidazol-1-yl)ethyl acetate?
The IUPAC name of 2-(5-methylimidazol-1-yl)ethyl acetate (CID 154705387) is 2-(5-methylimidazol-1-yl)ethyl acetate.
What is the SMILES notation for 2-(5-methylimidazol-1-yl)ethyl acetate?
The canonical SMILES for 2-(5-methylimidazol-1-yl)ethyl acetate is CC(=O)OCCn1cncc1C.
What is the InChIKey of 2-(5-methylimidazol-1-yl)ethyl acetate?
The InChIKey is PPFRHWVRDOLMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-7-5-9-6-10(7)3-4-12-8(2)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(5-methylimidazol-1-yl)ethyl acetate?
2-(5-methylimidazol-1-yl)ethyl acetate has a molecular weight of 168.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylimidazol-1-yl)ethyl acetate is sourced from PubChem (CID 154705387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).