(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H12Br2ClNO2 — CID 7115541

IUPAC(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C14H12Br2ClNO2/c15-9-5-7-8(6-10(9)16)14(20)18(13(7)19)12-4-2-1-3-11(12)17/h1-4,7-10H,5-6H2/t7-,8-,9-,10+/m1/s1
InChIKeySQKFRZAEOHSRQJ-KYXWUPHJSA-N
MW421.52 g/mol
LogP3.77
Rot. Bonds1

About (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7115541) has the molecular formula C14H12Br2ClNO2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7115541
Molecular FormulaC14H12Br2ClNO2
Molecular Weight421.52 g/mol
Exact Mass418.89
IUPAC Name(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C14H12Br2ClNO2/c15-9-5-7-8(6-10(9)16)14(20)18(13(7)19)12-4-2-1-3-11(12)17/h1-4,7-10H,5-6H2/t7-,8-,9-,10+/m1/s1
InChIKeySQKFRZAEOHSRQJ-KYXWUPHJSA-N
XLogP3.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7115541) is (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C(=O)N1c1ccccc1Cl.
What is the InChIKey of (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SQKFRZAEOHSRQJ-KYXWUPHJSA-N. The full InChI is InChI=1S/C14H12Br2ClNO2/c15-9-5-7-8(6-10(9)16)14(20)18(13(7)19)12-4-2-1-3-11(12)17/h1-4,7-10H,5-6H2/t7-,8-,9-,10+/m1/s1.
What are the key properties of (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 421.52 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7115541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).