2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H12BrNO2 — CID 3098854

IUPAC2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2
InChIKeyYUEDCDKDCJUXEG-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.90
Rot. Bonds1

About 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3098854) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3098854
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2
InChIKeyYUEDCDKDCJUXEG-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.90
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-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3098854) is 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YUEDCDKDCJUXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2.
What are the key properties of 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 306.16 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3098854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).