2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H13BrClNO2 — CID 2930704

IUPAC2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(Br)c(Cl)cc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C15H13BrClNO2/c1-8-6-11(16)12(17)7-13(8)18-14(19)9-4-2-3-5-10(9)15(18)20/h2-3,6-7,9-10H,4-5H2,1H3
InChIKeyBMZUMILONUXZCT-UHFFFAOYSA-N
MW354.63 g/mol
LogP3.87
Rot. Bonds1

About 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2930704) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2930704
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(Br)c(Cl)cc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C15H13BrClNO2/c1-8-6-11(16)12(17)7-13(8)18-14(19)9-4-2-3-5-10(9)15(18)20/h2-3,6-7,9-10H,4-5H2,1H3
InChIKeyBMZUMILONUXZCT-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2930704) is 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(Br)c(Cl)cc1N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BMZUMILONUXZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-8-6-11(16)12(17)7-13(8)18-14(19)9-4-2-3-5-10(9)15(18)20/h2-3,6-7,9-10H,4-5H2,1H3.
What are the key properties of 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 354.63 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2930704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).