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

C15H16BrNO2 — CID 114512682

IUPAC2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3cccc(Br)c3)C(=O)C2C1
InChIInChI=1S/C15H16BrNO2/c1-2-9-6-12-13(7-9)15(19)17(14(12)18)11-5-3-4-10(16)8-11/h3-5,8-9,12-13H,2,6-7H2,1H3
InChIKeyGRZZFMPNIXIBPN-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.37
Rot. Bonds2

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

2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512682) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512682
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3cccc(Br)c3)C(=O)C2C1
InChIInChI=1S/C15H16BrNO2/c1-2-9-6-12-13(7-9)15(19)17(14(12)18)11-5-3-4-10(16)8-11/h3-5,8-9,12-13H,2,6-7H2,1H3
InChIKeyGRZZFMPNIXIBPN-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione with MolForge

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Related Compounds

2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2936894
2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512716
2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512190
4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3857832
2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512738
(1R,2S,6S,7R,8S,10S)-4-(3-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119759
2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512732
1-(3-bromophenyl)-3-methylpyrrolidine-2,5-dione
CID 61036556
5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513084
(3aR,4S,7S,7aR)-2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068442
(1R,2R,6R,7R)-4-(3-bromophenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98140524
3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60814839

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512682) is 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(c3cccc(Br)c3)C(=O)C2C1.
What is the InChIKey of 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is GRZZFMPNIXIBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-2-9-6-12-13(7-9)15(19)17(14(12)18)11-5-3-4-10(16)8-11/h3-5,8-9,12-13H,2,6-7H2,1H3.
What are the key properties of 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 322.20 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).