5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one

C13H13N3O3 — CID 138389756

IUPAC5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CC#C)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C13H13N3O3/c1-3-6-16-11(12(14)15-13(16)18)8-4-5-9(17)10(7-8)19-2/h1,4-5,7,11,17H,6H2,2H3,(H2,14,15,18)
InChIKeyDBFUHWGOHMVBDC-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.08
Rot. Bonds3

About 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one

5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one (PubChem CID 138389756) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one
PubChem CID138389756
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CC#C)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C13H13N3O3/c1-3-6-16-11(12(14)15-13(16)18)8-4-5-9(17)10(7-8)19-2/h1,4-5,7,11,17H,6H2,2H3,(H2,14,15,18)
InChIKeyDBFUHWGOHMVBDC-UHFFFAOYSA-N
XLogP1.08
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one (CID 138389756) is 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one is [H]/N=C1\NC(=O)N(CC#C)C1c1ccc(O)c(OC)c1.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one?
The InChIKey is DBFUHWGOHMVBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-6-16-11(12(14)15-13(16)18)8-4-5-9(17)10(7-8)19-2/h1,4-5,7,11,17H,6H2,2H3,(H2,14,15,18).
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one?
5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one has a molecular weight of 259.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-4-imino-1-prop-2-ynylimidazolidin-2-one is sourced from PubChem (CID 138389756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).