methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate

C9H12N2O3 — CID 18741155

IUPACmethyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate
SMILESCOC(=O)Cc1cn(CC(C)=O)cn1
InChIInChI=1S/C9H12N2O3/c1-7(12)4-11-5-8(10-6-11)3-9(13)14-2/h5-6H,3-4H2,1-2H3
InChIKeyBWUGWYSRGJRTMV-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.19
Rot. Bonds4

About methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate

methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate (PubChem CID 18741155) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate
PubChem CID18741155
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate
SMILESCOC(=O)Cc1cn(CC(C)=O)cn1
InChIInChI=1S/C9H12N2O3/c1-7(12)4-11-5-8(10-6-11)3-9(13)14-2/h5-6H,3-4H2,1-2H3
InChIKeyBWUGWYSRGJRTMV-UHFFFAOYSA-N
XLogP0.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate (CID 18741155) is methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate is COC(=O)Cc1cn(CC(C)=O)cn1.
What is the InChIKey of methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate?
The InChIKey is BWUGWYSRGJRTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-7(12)4-11-5-8(10-6-11)3-9(13)14-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate?
methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate has a molecular weight of 196.21 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate is sourced from PubChem (CID 18741155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).