2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione

C15H9BrFNO2 — CID 59375008

IUPAC2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione
SMILESCc1c(Br)cccc1N1C(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C15H9BrFNO2/c1-8-12(16)3-2-4-13(8)18-14(19)10-6-5-9(17)7-11(10)15(18)20/h2-7H,1H3
InChIKeySKANMUNHQDLPCS-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.70
Rot. Bonds1

About 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione

2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione (PubChem CID 59375008) has the molecular formula C15H9BrFNO2 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione
PubChem CID59375008
Molecular FormulaC15H9BrFNO2
Molecular Weight334.14 g/mol
Exact Mass332.98
IUPAC Name2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione
SMILESCc1c(Br)cccc1N1C(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C15H9BrFNO2/c1-8-12(16)3-2-4-13(8)18-14(19)10-6-5-9(17)7-11(10)15(18)20/h2-7H,1H3
InChIKeySKANMUNHQDLPCS-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-methylphenyl)-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione (CID 59375008) is 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione is Cc1c(Br)cccc1N1C(=O)c2ccc(F)cc2C1=O.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione?
The InChIKey is SKANMUNHQDLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO2/c1-8-12(16)3-2-4-13(8)18-14(19)10-6-5-9(17)7-11(10)15(18)20/h2-7H,1H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione?
2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione has a molecular weight of 334.14 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 59375008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).