ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate

C11H16N2O3 — CID 80579597

IUPACethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate
SMILESC=C(Cn1ccn(CC)c1=O)C(=O)OCC
InChIInChI=1S/C11H16N2O3/c1-4-12-6-7-13(11(12)15)8-9(3)10(14)16-5-2/h6-7H,3-5,8H2,1-2H3
InChIKeyKRQYXQWDVMMPQM-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.79
Rot. Bonds5

About ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate

ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate (PubChem CID 80579597) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate
PubChem CID80579597
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate
SMILESC=C(Cn1ccn(CC)c1=O)C(=O)OCC
InChIInChI=1S/C11H16N2O3/c1-4-12-6-7-13(11(12)15)8-9(3)10(14)16-5-2/h6-7H,3-5,8H2,1-2H3
InChIKeyKRQYXQWDVMMPQM-UHFFFAOYSA-N
XLogP0.79
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate (CID 80579597) is ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate is C=C(Cn1ccn(CC)c1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate?
The InChIKey is KRQYXQWDVMMPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-12-6-7-13(11(12)15)8-9(3)10(14)16-5-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate?
ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 80579597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).