1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione

C17H20BrNO3 — CID 139259760

IUPAC1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione
SMILESCCCC(=O)C(CC)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H20BrNO3/c1-3-5-15(20)13(4-2)14-10-16(21)19(17(14)22)12-8-6-11(18)7-9-12/h6-9,13-14H,3-5,10H2,1-2H3
InChIKeyHMNRHAAMIZGRTL-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione

1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione (PubChem CID 139259760) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione
PubChem CID139259760
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione
SMILESCCCC(=O)C(CC)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H20BrNO3/c1-3-5-15(20)13(4-2)14-10-16(21)19(17(14)22)12-8-6-11(18)7-9-12/h6-9,13-14H,3-5,10H2,1-2H3
InChIKeyHMNRHAAMIZGRTL-UHFFFAOYSA-N
XLogP3.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
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 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione (CID 139259760) is 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione is CCCC(=O)C(CC)C1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione?
The InChIKey is HMNRHAAMIZGRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-3-5-15(20)13(4-2)14-10-16(21)19(17(14)22)12-8-6-11(18)7-9-12/h6-9,13-14H,3-5,10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione?
1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione has a molecular weight of 366.26 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 139259760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).