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

C10H12N2O5 — CID 77074365

IUPACmethyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1C(=O)C(=O)N(C)C1=O
InChIInChI=1S/C10H12N2O5/c1-6(9(15)17-3)4-5-12-8(14)7(13)11(2)10(12)16/h4H,5H2,1-3H3
InChIKeyNPAVHHPYYMEDSS-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.47
Rot. Bonds3

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

methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate (PubChem CID 77074365) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate
PubChem CID77074365
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Namemethyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1C(=O)C(=O)N(C)C1=O
InChIInChI=1S/C10H12N2O5/c1-6(9(15)17-3)4-5-12-8(14)7(13)11(2)10(12)16/h4H,5H2,1-3H3
InChIKeyNPAVHHPYYMEDSS-UHFFFAOYSA-N
XLogP-0.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.47
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-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate (CID 77074365) is methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate is COC(=O)C(C)=CCN1C(=O)C(=O)N(C)C1=O.
What is the InChIKey of methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate?
The InChIKey is NPAVHHPYYMEDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-6(9(15)17-3)4-5-12-8(14)7(13)11(2)10(12)16/h4H,5H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate?
methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate has a molecular weight of 240.22 g/mol, XLogP of -0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate is sourced from PubChem (CID 77074365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).