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

C16H17BrFNO2 — CID 114513832

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(Cc3cc(F)cc(Br)c3)C(=O)C2C1
InChIInChI=1S/C16H17BrFNO2/c1-2-9-5-13-14(6-9)16(21)19(15(13)20)8-10-3-11(17)7-12(18)4-10/h3-4,7,9,13-14H,2,5-6,8H2,1H3
InChIKeyNKMJSSDLEXYMNY-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.51
Rot. Bonds3

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

2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513832) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513832
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(Cc3cc(F)cc(Br)c3)C(=O)C2C1
InChIInChI=1S/C16H17BrFNO2/c1-2-9-5-13-14(6-9)16(21)19(15(13)20)8-10-3-11(17)7-12(18)4-10/h3-4,7,9,13-14H,2,5-6,8H2,1H3
InChIKeyNKMJSSDLEXYMNY-UHFFFAOYSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.51
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-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513832) is 2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(Cc3cc(F)cc(Br)c3)C(=O)C2C1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is NKMJSSDLEXYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-2-9-5-13-14(6-9)16(21)19(15(13)20)8-10-3-11(17)7-12(18)4-10/h3-4,7,9,13-14H,2,5-6,8H2,1H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 354.22 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).