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

C17H20BrNO2 — CID 114512716

IUPAC2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3c(C)cc(Br)cc3C)C(=O)C2C1
InChIInChI=1S/C17H20BrNO2/c1-4-11-7-13-14(8-11)17(21)19(16(13)20)15-9(2)5-12(18)6-10(15)3/h5-6,11,13-14H,4,7-8H2,1-3H3
InChIKeyAQWQNIYYPDWBTE-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.99
Rot. Bonds2

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

2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512716) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512716
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3c(C)cc(Br)cc3C)C(=O)C2C1
InChIInChI=1S/C17H20BrNO2/c1-4-11-7-13-14(8-11)17(21)19(16(13)20)15-9(2)5-12(18)6-10(15)3/h5-6,11,13-14H,4,7-8H2,1-3H3
InChIKeyAQWQNIYYPDWBTE-UHFFFAOYSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.99
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-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512716) is 2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(c3c(C)cc(Br)cc3C)C(=O)C2C1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is AQWQNIYYPDWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-4-11-7-13-14(8-11)17(21)19(16(13)20)15-9(2)5-12(18)6-10(15)3/h5-6,11,13-14H,4,7-8H2,1-3H3.
What are the key properties of 2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 350.26 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).