methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate

C11H14N2O5 — CID 77101494

IUPACmethyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate
SMILESCCC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)OC
InChIInChI=1S/C11H14N2O5/c1-4-7(10(16)18-3)5-6-13-9(15)8(14)12(2)11(13)17/h5H,4,6H2,1-3H3
InChIKeySKILHXCSROOMFT-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.08
Rot. Bonds4

About methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate

methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate (PubChem CID 77101494) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate
PubChem CID77101494
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate
SMILESCCC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)OC
InChIInChI=1S/C11H14N2O5/c1-4-7(10(16)18-3)5-6-13-9(15)8(14)12(2)11(13)17/h5H,4,6H2,1-3H3
InChIKeySKILHXCSROOMFT-UHFFFAOYSA-N
XLogP-0.08
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate (CID 77101494) is methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate is CCC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate?
The InChIKey is SKILHXCSROOMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-4-7(10(16)18-3)5-6-13-9(15)8(14)12(2)11(13)17/h5H,4,6H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate has a molecular weight of 254.24 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate is sourced from PubChem (CID 77101494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).