methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate

C12H18N2O4 — CID 77076500

IUPACmethyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate
SMILESCCCC1NC(=O)N(CC=C(C)C(=O)OC)C1=O
InChIInChI=1S/C12H18N2O4/c1-4-5-9-10(15)14(12(17)13-9)7-6-8(2)11(16)18-3/h6,9H,4-5,7H2,1-3H3,(H,13,17)
InChIKeySJNAJJJBWHWDCQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.83
Rot. Bonds5

About methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate

methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate (PubChem CID 77076500) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate
PubChem CID77076500
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate
SMILESCCCC1NC(=O)N(CC=C(C)C(=O)OC)C1=O
InChIInChI=1S/C12H18N2O4/c1-4-5-9-10(15)14(12(17)13-9)7-6-8(2)11(16)18-3/h6,9H,4-5,7H2,1-3H3,(H,13,17)
InChIKeySJNAJJJBWHWDCQ-UHFFFAOYSA-N
XLogP0.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate (CID 77076500) is methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate is CCCC1NC(=O)N(CC=C(C)C(=O)OC)C1=O.
What is the InChIKey of methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is SJNAJJJBWHWDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-5-9-10(15)14(12(17)13-9)7-6-8(2)11(16)18-3/h6,9H,4-5,7H2,1-3H3,(H,13,17).
What are the key properties of methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 254.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77076500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).