(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H14BrNO2 — CID 2267253

IUPAC(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccccc1Br
InChIInChI=1S/C14H14BrNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h3-4,7-10H,1-2,5-6H2/t9-,10+
InChIKeyHUQQDXGXJDEVNW-AOOOYVTPSA-N
MW308.17 g/mol
LogP3.13
Rot. Bonds1

About (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2267253) has the molecular formula C14H14BrNO2 and a molecular weight of 308.17 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2267253
Molecular FormulaC14H14BrNO2
Molecular Weight308.17 g/mol
Exact Mass307.02
IUPAC Name(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccccc1Br
InChIInChI=1S/C14H14BrNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h3-4,7-10H,1-2,5-6H2/t9-,10+
InChIKeyHUQQDXGXJDEVNW-AOOOYVTPSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.13
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 (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2267253) is (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccccc1Br.
What is the InChIKey of (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HUQQDXGXJDEVNW-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h3-4,7-10H,1-2,5-6H2/t9-,10+.
What are the key properties of (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 308.17 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2267253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).