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

C12H18BrNO2 — CID 114512943

IUPAC2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(C)CBr)C(=O)C2C1
InChIInChI=1S/C12H18BrNO2/c1-7-3-9-10(4-7)12(16)14(11(9)15)6-8(2)5-13/h7-10H,3-6H2,1-2H3
InChIKeyLQHCYCAHZWLACO-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.05
Rot. Bonds3

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

2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512943) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512943
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(C)CBr)C(=O)C2C1
InChIInChI=1S/C12H18BrNO2/c1-7-3-9-10(4-7)12(16)14(11(9)15)6-8(2)5-13/h7-10H,3-6H2,1-2H3
InChIKeyLQHCYCAHZWLACO-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.05
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 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512943) is 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CC(C)CBr)C(=O)C2C1.
What is the InChIKey of 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is LQHCYCAHZWLACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-7-3-9-10(4-7)12(16)14(11(9)15)6-8(2)5-13/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 288.19 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).