5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione

C13H12BrN3O3 — CID 91533514

IUPAC5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(Cn2cc3cc(Br)ccc3c2O)NC(=O)NC1=O
InChIInChI=1S/C13H12BrN3O3/c1-13(11(19)15-12(20)16-13)6-17-5-7-4-8(14)2-3-9(7)10(17)18/h2-5,18H,6H2,1H3,(H2,15,16,19,20)
InChIKeyDEGOSOZAVSEBQR-UHFFFAOYSA-N
MW338.16 g/mol
LogP1.71
Rot. Bonds2

About 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione

5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 91533514) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione
PubChem CID91533514
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(Cn2cc3cc(Br)ccc3c2O)NC(=O)NC1=O
InChIInChI=1S/C13H12BrN3O3/c1-13(11(19)15-12(20)16-13)6-17-5-7-4-8(14)2-3-9(7)10(17)18/h2-5,18H,6H2,1H3,(H2,15,16,19,20)
InChIKeyDEGOSOZAVSEBQR-UHFFFAOYSA-N
XLogP1.71
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione (CID 91533514) is 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione is CC1(Cn2cc3cc(Br)ccc3c2O)NC(=O)NC1=O.
What is the InChIKey of 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is DEGOSOZAVSEBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-13(11(19)15-12(20)16-13)6-17-5-7-4-8(14)2-3-9(7)10(17)18/h2-5,18H,6H2,1H3,(H2,15,16,19,20).
What are the key properties of 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione?
5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 338.16 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1-hydroxyisoindol-2-yl)methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 91533514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).