1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione

C17H14BrN3O4 — CID 56688965

IUPAC1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14BrN3O4/c18-11-2-4-14(19-8-11)20-17(21-15(22)5-6-16(21)23)10-1-3-12-13(7-10)25-9-24-12/h1-4,7-8,17H,5-6,9H2,(H,19,20)
InChIKeyCKRMZSWPSABQNB-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.83
Rot. Bonds4

About 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione

1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione (PubChem CID 56688965) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione
PubChem CID56688965
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14BrN3O4/c18-11-2-4-14(19-8-11)20-17(21-15(22)5-6-16(21)23)10-1-3-12-13(7-10)25-9-24-12/h1-4,7-8,17H,5-6,9H2,(H,19,20)
InChIKeyCKRMZSWPSABQNB-UHFFFAOYSA-N
XLogP2.83
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-5-(1,3-benzodioxol-5-yl)-5-[(5-bromo-2-pyridinyl)amino]-2-hydroxy-1-piperidin-1-ylpent-3-en-1-one
CID 24905726
1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione
CID 25178656
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
2-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine
CID 63868415
2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine
CID 44607491
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555373
sodium N-(5-bromo-2-pyridinyl)nitrous amide
CID 21144863
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole
CID 134929835
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione (CID 56688965) is 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione?
The InChIKey is CKRMZSWPSABQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c18-11-2-4-14(19-8-11)20-17(21-15(22)5-6-16(21)23)10-1-3-12-13(7-10)25-9-24-12/h1-4,7-8,17H,5-6,9H2,(H,19,20).
What are the key properties of 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione?
1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione has a molecular weight of 404.22 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 56688965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).