5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione

C15H16BrN3O3 — CID 119471985

IUPAC5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCC1CNCCN1C(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H16BrN3O3/c1-9-7-17-4-5-18(9)13(20)8-19-14(21)11-3-2-10(16)6-12(11)15(19)22/h2-3,6,9,17H,4-5,7-8H2,1H3
InChIKeyDUKFSWGNOWDEIZ-UHFFFAOYSA-N
MW366.22 g/mol
LogP0.87
Rot. Bonds2

About 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione

5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 119471985) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID119471985
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCC1CNCCN1C(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H16BrN3O3/c1-9-7-17-4-5-18(9)13(20)8-19-14(21)11-3-2-10(16)6-12(11)15(19)22/h2-3,6,9,17H,4-5,7-8H2,1H3
InChIKeyDUKFSWGNOWDEIZ-UHFFFAOYSA-N
XLogP0.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 50.87
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 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione (CID 119471985) is 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione is CC1CNCCN1C(=O)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is DUKFSWGNOWDEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-9-7-17-4-5-18(9)13(20)8-19-14(21)11-3-2-10(16)6-12(11)15(19)22/h2-3,6,9,17H,4-5,7-8H2,1H3.
What are the key properties of 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 366.22 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 119471985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).