3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione

C13H15BrN2O2 — CID 43411448

IUPAC3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Nc2ccc(Br)c(C)c2)C1=O
InChIInChI=1S/C13H15BrN2O2/c1-3-16-12(17)7-11(13(16)18)15-9-4-5-10(14)8(2)6-9/h4-6,11,15H,3,7H2,1-2H3
InChIKeyXNTBUFGDQYEEHD-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.32
Rot. Bonds3

About 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione

3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione (PubChem CID 43411448) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione
PubChem CID43411448
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Nc2ccc(Br)c(C)c2)C1=O
InChIInChI=1S/C13H15BrN2O2/c1-3-16-12(17)7-11(13(16)18)15-9-4-5-10(14)8(2)6-9/h4-6,11,15H,3,7H2,1-2H3
InChIKeyXNTBUFGDQYEEHD-UHFFFAOYSA-N
XLogP2.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione (CID 43411448) is 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(Nc2ccc(Br)c(C)c2)C1=O.
What is the InChIKey of 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione?
The InChIKey is XNTBUFGDQYEEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-16-12(17)7-11(13(16)18)15-9-4-5-10(14)8(2)6-9/h4-6,11,15H,3,7H2,1-2H3.
What are the key properties of 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione?
3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione has a molecular weight of 311.18 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 43411448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).