5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one

C13H14BrN3O — CID 138390347

IUPAC5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CC=C)C1c1ccc(Br)c(C)c1
InChIInChI=1S/C13H14BrN3O/c1-3-6-17-11(12(15)16-13(17)18)9-4-5-10(14)8(2)7-9/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18)
InChIKeyMYMVPBKRCAVEBU-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.99
Rot. Bonds3

About 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one

5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one (PubChem CID 138390347) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one.

Molecular Properties

Compound Name5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one
PubChem CID138390347
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CC=C)C1c1ccc(Br)c(C)c1
InChIInChI=1S/C13H14BrN3O/c1-3-6-17-11(12(15)16-13(17)18)9-4-5-10(14)8(2)7-9/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18)
InChIKeyMYMVPBKRCAVEBU-UHFFFAOYSA-N
XLogP2.99
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one?
The IUPAC name of 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one (CID 138390347) is 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one.
What is the SMILES notation for 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one?
The canonical SMILES for 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one is [H]/N=C1\NC(=O)N(CC=C)C1c1ccc(Br)c(C)c1.
What is the InChIKey of 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one?
The InChIKey is MYMVPBKRCAVEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-3-6-17-11(12(15)16-13(17)18)9-4-5-10(14)8(2)7-9/h3-5,7,11H,1,6H2,2H3,(H2,15,16,18).
What are the key properties of 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one?
5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one has a molecular weight of 308.18 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylphenyl)-4-imino-1-prop-2-enylimidazolidin-2-one is sourced from PubChem (CID 138390347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).