2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid

C11H16N2O4 — CID 23505531

IUPAC2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CC(=O)N(CCCC)C1=O)C(=O)O
InChIInChI=1S/C11H16N2O4/c1-3-4-5-13-9(14)7-12(11(13)17)6-8(2)10(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyHKGKNQZSEPWPKQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.69
Rot. Bonds6

About 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid

2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid (PubChem CID 23505531) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid
PubChem CID23505531
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CC(=O)N(CCCC)C1=O)C(=O)O
InChIInChI=1S/C11H16N2O4/c1-3-4-5-13-9(14)7-12(11(13)17)6-8(2)10(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyHKGKNQZSEPWPKQ-UHFFFAOYSA-N
XLogP0.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid (CID 23505531) is 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid is C=C(CN1CC(=O)N(CCCC)C1=O)C(=O)O.
What is the InChIKey of 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is HKGKNQZSEPWPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-4-5-13-9(14)7-12(11(13)17)6-8(2)10(15)16/h2-7H2,1H3,(H,15,16).
What are the key properties of 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid?
2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 23505531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).