3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione

C12H14BrN3O2 — CID 167960814

IUPAC3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(Nc2cc(Br)ccn2)C1=O
InChIInChI=1S/C12H14BrN3O2/c1-7(2)16-11(17)6-9(12(16)18)15-10-5-8(13)3-4-14-10/h3-5,7,9H,6H2,1-2H3,(H,14,15)
InChIKeyRXRORCWTUGRDMT-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.79
Rot. Bonds3

About 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione

3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 167960814) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID167960814
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(Nc2cc(Br)ccn2)C1=O
InChIInChI=1S/C12H14BrN3O2/c1-7(2)16-11(17)6-9(12(16)18)15-10-5-8(13)3-4-14-10/h3-5,7,9H,6H2,1-2H3,(H,14,15)
InChIKeyRXRORCWTUGRDMT-UHFFFAOYSA-N
XLogP1.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione (CID 167960814) is 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione is CC(C)N1C(=O)CC(Nc2cc(Br)ccn2)C1=O.
What is the InChIKey of 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is RXRORCWTUGRDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-7(2)16-11(17)6-9(12(16)18)15-10-5-8(13)3-4-14-10/h3-5,7,9H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione?
3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 312.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 167960814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).