2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione

C19H13BrN2O2 — CID 67516756

IUPAC2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1ncc2ccccc2c1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13BrN2O2/c1-11(17-16(20)13-7-3-2-6-12(13)10-21-17)22-18(23)14-8-4-5-9-15(14)19(22)24/h2-11H,1H3
InChIKeyTXBYELYYXYEYRZ-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.35
Rot. Bonds2

About 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione

2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 67516756) has the molecular formula C19H13BrN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione
PubChem CID67516756
Molecular FormulaC19H13BrN2O2
Molecular Weight381.23 g/mol
Exact Mass380.02
IUPAC Name2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1ncc2ccccc2c1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13BrN2O2/c1-11(17-16(20)13-7-3-2-6-12(13)10-21-17)22-18(23)14-8-4-5-9-15(14)19(22)24/h2-11H,1H3
InChIKeyTXBYELYYXYEYRZ-UHFFFAOYSA-N
XLogP4.35
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.35
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 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione (CID 67516756) is 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione is CC(c1ncc2ccccc2c1Br)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is TXBYELYYXYEYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2/c1-11(17-16(20)13-7-3-2-6-12(13)10-21-17)22-18(23)14-8-4-5-9-15(14)19(22)24/h2-11H,1H3.
What are the key properties of 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione?
2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 381.23 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67516756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).