2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione

C24H15BrN2O4 — CID 15417918

IUPAC2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(Br)cc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H15BrN2O4/c25-16-10-14(12-26-21(28)17-5-1-2-6-18(17)22(26)29)9-15(11-16)13-27-23(30)19-7-3-4-8-20(19)24(27)31/h1-11H,12-13H2
InChIKeyNACSRSJCRNEZOB-UHFFFAOYSA-N
MW475.30 g/mol
LogP4.04
Rot. Bonds4

About 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 15417918) has the molecular formula C24H15BrN2O4 and a molecular weight of 475.30 g/mol. Its IUPAC name is 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID15417918
Molecular FormulaC24H15BrN2O4
Molecular Weight475.30 g/mol
Exact Mass474.02
IUPAC Name2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(Br)cc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H15BrN2O4/c25-16-10-14(12-26-21(28)17-5-1-2-6-18(17)22(26)29)9-15(11-16)13-27-23(30)19-7-3-4-8-20(19)24(27)31/h1-11H,12-13H2
InChIKeyNACSRSJCRNEZOB-UHFFFAOYSA-N
XLogP4.04
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
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 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione (CID 15417918) is 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(Br)cc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is NACSRSJCRNEZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2O4/c25-16-10-14(12-26-21(28)17-5-1-2-6-18(17)22(26)29)9-15(11-16)13-27-23(30)19-7-3-4-8-20(19)24(27)31/h1-11H,12-13H2.
What are the key properties of 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione?
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 475.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 15417918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).