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

C18H15Br2NO2 — CID 98172632

IUPAC(3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-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)N1c1cccc2ccccc12
InChIInChI=1S/C18H15Br2NO2/c19-14-8-12-13(9-15(14)20)18(23)21(17(12)22)16-7-3-5-10-4-1-2-6-11(10)16/h1-7,12-15H,8-9H2/t12-,13-,14+,15+/m1/s1
InChIKeyXIYJDDUHBFUXPS-KBXIAJHMSA-N
MW437.13 g/mol
LogP4.27
Rot. Bonds1

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

(3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98172632) has the molecular formula C18H15Br2NO2 and a molecular weight of 437.13 g/mol. Its IUPAC name is (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98172632
Molecular FormulaC18H15Br2NO2
Molecular Weight437.13 g/mol
Exact Mass434.95
IUPAC Name(3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-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)N1c1cccc2ccccc12
InChIInChI=1S/C18H15Br2NO2/c19-14-8-12-13(9-15(14)20)18(23)21(17(12)22)16-7-3-5-10-4-1-2-6-11(10)16/h1-7,12-15H,8-9H2/t12-,13-,14+,15+/m1/s1
InChIKeyXIYJDDUHBFUXPS-KBXIAJHMSA-N
XLogP4.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 54.27
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'}

Analyze (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98172632) is (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-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)N1c1cccc2ccccc12.
What is the InChIKey of (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is XIYJDDUHBFUXPS-KBXIAJHMSA-N. The full InChI is InChI=1S/C18H15Br2NO2/c19-14-8-12-13(9-15(14)20)18(23)21(17(12)22)16-7-3-5-10-4-1-2-6-11(10)16/h1-7,12-15H,8-9H2/t12-,13-,14+,15+/m1/s1.
What are the key properties of (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 437.13 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98172632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).