3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H12BrIN2O3 — CID 168559117

IUPAC3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1c(Br)ccc(NC2=CC(=O)N(CCO)C2=O)c1I
InChIInChI=1S/C13H12BrIN2O3/c1-7-8(14)2-3-9(12(7)15)16-10-6-11(19)17(4-5-18)13(10)20/h2-3,6,16,18H,4-5H2,1H3
InChIKeyGVUQQLIYOOKOIC-UHFFFAOYSA-N
MW451.06 g/mol
LogP2.02
Rot. Bonds4

About 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559117) has the molecular formula C13H12BrIN2O3 and a molecular weight of 451.06 g/mol. Its IUPAC name is 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559117
Molecular FormulaC13H12BrIN2O3
Molecular Weight451.06 g/mol
Exact Mass449.91
IUPAC Name3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1c(Br)ccc(NC2=CC(=O)N(CCO)C2=O)c1I
InChIInChI=1S/C13H12BrIN2O3/c1-7-8(14)2-3-9(12(7)15)16-10-6-11(19)17(4-5-18)13(10)20/h2-3,6,16,18H,4-5H2,1H3
InChIKeyGVUQQLIYOOKOIC-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.06
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559117) is 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1c(Br)ccc(NC2=CC(=O)N(CCO)C2=O)c1I.
What is the InChIKey of 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is GVUQQLIYOOKOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2O3/c1-7-8(14)2-3-9(12(7)15)16-10-6-11(19)17(4-5-18)13(10)20/h2-3,6,16,18H,4-5H2,1H3.
What are the key properties of 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 451.06 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).