2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione

C20H18BrFN2O2 — CID 126554920

IUPAC2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione
SMILESCCC/C(CN1C(=O)c2ccccc2C1=O)=N/c1cc(F)c(Br)cc1C
InChIInChI=1S/C20H18BrFN2O2/c1-3-6-13(23-18-10-17(22)16(21)9-12(18)2)11-24-19(25)14-7-4-5-8-15(14)20(24)26/h4-5,7-10H,3,6,11H2,1-2H3/b23-13-
InChIKeyXZNIBDDZHCDKAU-QRVIBDJDSA-N
MW417.28 g/mol
LogP5.07
Rot. Bonds5

About 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione

2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione (PubChem CID 126554920) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione
PubChem CID126554920
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Name2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione
SMILESCCC/C(CN1C(=O)c2ccccc2C1=O)=N/c1cc(F)c(Br)cc1C
InChIInChI=1S/C20H18BrFN2O2/c1-3-6-13(23-18-10-17(22)16(21)9-12(18)2)11-24-19(25)14-7-4-5-8-15(14)20(24)26/h4-5,7-10H,3,6,11H2,1-2H3/b23-13-
InChIKeyXZNIBDDZHCDKAU-QRVIBDJDSA-N
XLogP5.07
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione (CID 126554920) is 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione is CCC/C(CN1C(=O)c2ccccc2C1=O)=N/c1cc(F)c(Br)cc1C.
What is the InChIKey of 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione?
The InChIKey is XZNIBDDZHCDKAU-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c1-3-6-13(23-18-10-17(22)16(21)9-12(18)2)11-24-19(25)14-7-4-5-8-15(14)20(24)26/h4-5,7-10H,3,6,11H2,1-2H3/b23-13-.
What are the key properties of 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione?
2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione has a molecular weight of 417.28 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione is sourced from PubChem (CID 126554920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).