1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione

C13H15ClN2O3 — CID 168638644

IUPAC1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1cccc(NCC(O)CCl)c1
InChIInChI=1S/C13H15ClN2O3/c14-7-11(17)8-15-9-2-1-3-10(6-9)16-12(18)4-5-13(16)19/h1-3,6,11,15,17H,4-5,7-8H2
InChIKeyCAVFDMUEOILNCK-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.35
Rot. Bonds5

About 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione

1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione (PubChem CID 168638644) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione
PubChem CID168638644
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1cccc(NCC(O)CCl)c1
InChIInChI=1S/C13H15ClN2O3/c14-7-11(17)8-15-9-2-1-3-10(6-9)16-12(18)4-5-13(16)19/h1-3,6,11,15,17H,4-5,7-8H2
InChIKeyCAVFDMUEOILNCK-UHFFFAOYSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione (CID 168638644) is 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1cccc(NCC(O)CCl)c1.
What is the InChIKey of 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione?
The InChIKey is CAVFDMUEOILNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-7-11(17)8-15-9-2-1-3-10(6-9)16-12(18)4-5-13(16)19/h1-3,6,11,15,17H,4-5,7-8H2.
What are the key properties of 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione?
1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione has a molecular weight of 282.73 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 168638644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).