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

C12H18N2O3 — CID 80579614

IUPACethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate
SMILESC=C(Cn1ccn(CCC)c1=O)C(=O)OCC
InChIInChI=1S/C12H18N2O3/c1-4-6-13-7-8-14(12(13)16)9-10(3)11(15)17-5-2/h7-8H,3-6,9H2,1-2H3
InChIKeyFIOBGXBNLQBGOG-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.18
Rot. Bonds6

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

ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate (PubChem CID 80579614) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate
PubChem CID80579614
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate
SMILESC=C(Cn1ccn(CCC)c1=O)C(=O)OCC
InChIInChI=1S/C12H18N2O3/c1-4-6-13-7-8-14(12(13)16)9-10(3)11(15)17-5-2/h7-8H,3-6,9H2,1-2H3
InChIKeyFIOBGXBNLQBGOG-UHFFFAOYSA-N
XLogP1.18
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.18
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-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate (CID 80579614) is ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate is C=C(Cn1ccn(CCC)c1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate?
The InChIKey is FIOBGXBNLQBGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-6-13-7-8-14(12(13)16)9-10(3)11(15)17-5-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate?
ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxo-3-propylimidazol-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 80579614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).