2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C15H16BrNO2 — CID 113361264

IUPAC2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCc1cc(C)c(N2C(=O)C3CCCC3C2=O)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-8-6-9(2)13(12(16)7-8)17-14(18)10-4-3-5-11(10)15(17)19/h6-7,10-11H,3-5H2,1-2H3
InChIKeyUXLKFMUYIWJVCI-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.36
Rot. Bonds1

About 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 113361264) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID113361264
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCc1cc(C)c(N2C(=O)C3CCCC3C2=O)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-8-6-9(2)13(12(16)7-8)17-14(18)10-4-3-5-11(10)15(17)19/h6-7,10-11H,3-5H2,1-2H3
InChIKeyUXLKFMUYIWJVCI-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.36
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 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 113361264) is 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is Cc1cc(C)c(N2C(=O)C3CCCC3C2=O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is UXLKFMUYIWJVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-8-6-9(2)13(12(16)7-8)17-14(18)10-4-3-5-11(10)15(17)19/h6-7,10-11H,3-5H2,1-2H3.
What are the key properties of 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 322.20 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 113361264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).