(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H16BrNO2 — CID 897352

IUPAC(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3ccc(Br)cc3C)C(=O)[C@H]2C1
InChIInChI=1S/C16H16BrNO2/c1-9-3-5-12-13(7-9)16(20)18(15(12)19)14-6-4-11(17)8-10(14)2/h3-4,6,8,12-13H,5,7H2,1-2H3/t12-,13+/m1/s1
InChIKeyYXSAFFXYMGIBBR-OLZOCXBDSA-N
MW334.21 g/mol
LogP3.60
Rot. Bonds1

About (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 897352) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID897352
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3ccc(Br)cc3C)C(=O)[C@H]2C1
InChIInChI=1S/C16H16BrNO2/c1-9-3-5-12-13(7-9)16(20)18(15(12)19)14-6-4-11(17)8-10(14)2/h3-4,6,8,12-13H,5,7H2,1-2H3/t12-,13+/m1/s1
InChIKeyYXSAFFXYMGIBBR-OLZOCXBDSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.60
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 (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 897352) is (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(c3ccc(Br)cc3C)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YXSAFFXYMGIBBR-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-9-3-5-12-13(7-9)16(20)18(15(12)19)14-6-4-11(17)8-10(14)2/h3-4,6,8,12-13H,5,7H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 334.21 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 897352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).