(3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H11BrINO2 — CID 114262209

IUPAC(3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(I)c(Br)c1
InChIInChI=1S/C14H11BrINO2/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2/t9-,10+
InChIKeyDTBICSGWTGMWOI-AOOOYVTPSA-N
MW432.06 g/mol
LogP3.51
Rot. Bonds1

About (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 114262209) has the molecular formula C14H11BrINO2 and a molecular weight of 432.06 g/mol. Its IUPAC name is (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID114262209
Molecular FormulaC14H11BrINO2
Molecular Weight432.06 g/mol
Exact Mass430.90
IUPAC Name(3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(I)c(Br)c1
InChIInChI=1S/C14H11BrINO2/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2/t9-,10+
InChIKeyDTBICSGWTGMWOI-AOOOYVTPSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.06
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 114262209) is (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(I)c(Br)c1.
What is the InChIKey of (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DTBICSGWTGMWOI-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H11BrINO2/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2/t9-,10+.
What are the key properties of (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 432.06 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 114262209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).