methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate

C11H14N2O4 — CID 134855599

IUPACmethyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1nccn1C)COC(C)=O
InChIInChI=1S/C11H14N2O4/c1-8(14)17-7-9(11(15)16-3)6-10-12-4-5-13(10)2/h4-6H,7H2,1-3H3/b9-6+
InChIKeyRQWCFSVYOJJWIY-RMKNXTFCSA-N
MW238.24 g/mol
LogP0.54
Rot. Bonds4

About methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate

methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate (PubChem CID 134855599) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate
PubChem CID134855599
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1nccn1C)COC(C)=O
InChIInChI=1S/C11H14N2O4/c1-8(14)17-7-9(11(15)16-3)6-10-12-4-5-13(10)2/h4-6H,7H2,1-3H3/b9-6+
InChIKeyRQWCFSVYOJJWIY-RMKNXTFCSA-N
XLogP0.54
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-(1-Methylimidazolium 3-yl)-ethyl methacrylate chloride
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ethyl (2E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate
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(1-methyl-1H-imidazol-2-yl)methyl 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate (CID 134855599) is methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate is COC(=O)/C(=C/c1nccn1C)COC(C)=O.
What is the InChIKey of methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate?
The InChIKey is RQWCFSVYOJJWIY-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(14)17-7-9(11(15)16-3)6-10-12-4-5-13(10)2/h4-6H,7H2,1-3H3/b9-6+.
What are the key properties of methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate?
methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(acetyloxymethyl)-3-(1-methylimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 134855599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).