methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate

C10H14N2O3 — CID 80579690

IUPACmethyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate
SMILESCOC(=O)/C(C)=C/Cn1ccn(C)c1=O
InChIInChI=1S/C10H14N2O3/c1-8(9(13)15-3)4-5-12-7-6-11(2)10(12)14/h4,6-7H,5H2,1-3H3/b8-4+
InChIKeySJXHZMZAUPERCH-XBXARRHUSA-N
MW210.23 g/mol
LogP0.31
Rot. Bonds3

About methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate

methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate (PubChem CID 80579690) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate
PubChem CID80579690
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate
SMILESCOC(=O)/C(C)=C/Cn1ccn(C)c1=O
InChIInChI=1S/C10H14N2O3/c1-8(9(13)15-3)4-5-12-7-6-11(2)10(12)14/h4,6-7H,5H2,1-3H3/b8-4+
InChIKeySJXHZMZAUPERCH-XBXARRHUSA-N
XLogP0.31
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.31
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 methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate (CID 80579690) is methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate is COC(=O)/C(C)=C/Cn1ccn(C)c1=O.
What is the InChIKey of methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate?
The InChIKey is SJXHZMZAUPERCH-XBXARRHUSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-8(9(13)15-3)4-5-12-7-6-11(2)10(12)14/h4,6-7H,5H2,1-3H3/b8-4+.
What are the key properties of methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate?
methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoate is sourced from PubChem (CID 80579690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).