2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H13BrClNO2 — CID 81273690

IUPAC2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(Cl)cc1Br
InChIInChI=1S/C14H13BrClNO2/c15-11-7-8(16)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2
InChIKeyFGSSCCSWEKIXAH-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.78
Rot. Bonds1

About 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 81273690) has the molecular formula C14H13BrClNO2 and a molecular weight of 342.62 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID81273690
Molecular FormulaC14H13BrClNO2
Molecular Weight342.62 g/mol
Exact Mass340.98
IUPAC Name2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(Cl)cc1Br
InChIInChI=1S/C14H13BrClNO2/c15-11-7-8(16)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2
InChIKeyFGSSCCSWEKIXAH-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512732
(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 30121995
(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2267253
1-(2-bromo-4-chlorophenyl)azepane-2,7-dione
CID 81274115
2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 16795252
4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 103979230
1-(2-bromo-4-chlorophenyl)imidazolidine-2,4,5-trione
CID 81275183
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione
CID 98353776
2-(2-bromo-4-chlorophenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430565
(2-bromo-4-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78779779
2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361261
1-(2-bromo-5-chlorophenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103500313

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 81273690) is 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FGSSCCSWEKIXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2/c15-11-7-8(16)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2.
What are the key properties of 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 342.62 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 81273690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).