ethyl 2-(1-methylimidazol-4-yl)acetate

C8H12N2O2 — CID 77134384

IUPACethyl 2-(1-methylimidazol-4-yl)acetate
SMILESCCOC(=O)Cc1cn(C)cn1
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)4-7-5-10(2)6-9-7/h5-6H,3-4H2,1-2H3
InChIKeyZWILSHXSICOQDH-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.53
Rot. Bonds3

About ethyl 2-(1-methylimidazol-4-yl)acetate

ethyl 2-(1-methylimidazol-4-yl)acetate (PubChem CID 77134384) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 2-(1-methylimidazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-methylimidazol-4-yl)acetate
PubChem CID77134384
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 2-(1-methylimidazol-4-yl)acetate
SMILESCCOC(=O)Cc1cn(C)cn1
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)4-7-5-10(2)6-9-7/h5-6H,3-4H2,1-2H3
InChIKeyZWILSHXSICOQDH-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl 2-(1-methylimidazol-4-yl)acetate
CID 6421686
ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
CID 123403856
2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride
CID 19417708
ethyl 2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate
CID 13426063
3-(1-methylimidazol-4-yl)propanamide;hydrochloride
CID 22069238
ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
CID 171867145
methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate
CID 124706134
1-methyl-4-propylimidazole
CID 20703275
ethyl 2-(5-amino-4-methyl-2-pyridinyl)acetate
CID 133098372
ethyl 3-[1-(3-aminopropyl)imidazol-4-yl]propanoate
CID 70612970
ethyl 2-[2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate
CID 112670102
ethane;2-methyl-N-[(1-methylimidazol-4-yl)methyl]propanamide
CID 176932121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylimidazol-4-yl)acetate?
The IUPAC name of ethyl 2-(1-methylimidazol-4-yl)acetate (CID 77134384) is ethyl 2-(1-methylimidazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1-methylimidazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(1-methylimidazol-4-yl)acetate is CCOC(=O)Cc1cn(C)cn1.
What is the InChIKey of ethyl 2-(1-methylimidazol-4-yl)acetate?
The InChIKey is ZWILSHXSICOQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-12-8(11)4-7-5-10(2)6-9-7/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(1-methylimidazol-4-yl)acetate?
ethyl 2-(1-methylimidazol-4-yl)acetate has a molecular weight of 168.20 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylimidazol-4-yl)acetate is sourced from PubChem (CID 77134384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).