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

C14H14BrNO3 — CID 113361261

IUPAC2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCOc1ccc(Br)c(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C14H14BrNO3/c1-19-8-5-6-11(15)12(7-8)16-13(17)9-3-2-4-10(9)14(16)18/h5-7,9-10H,2-4H2,1H3
InChIKeyIGFGDDIDMGELJH-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.75
Rot. Bonds2

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

2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 113361261) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID113361261
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCOc1ccc(Br)c(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C14H14BrNO3/c1-19-8-5-6-11(15)12(7-8)16-13(17)9-3-2-4-10(9)14(16)18/h5-7,9-10H,2-4H2,1H3
InChIKeyIGFGDDIDMGELJH-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2267253
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
CID 95387471
2-(4-amino-3-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980062
N-(2,4-dimethoxyphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 3866755
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 59446081
2-(2-amino-4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361185
2-(2-bromo-4,6-dimethylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361264
2-(4-amino-2-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361181

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 113361261) is 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is COc1ccc(Br)c(N2C(=O)C3CCCC3C2=O)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is IGFGDDIDMGELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-19-8-5-6-11(15)12(7-8)16-13(17)9-3-2-4-10(9)14(16)18/h5-7,9-10H,2-4H2,1H3.
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 324.17 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 113361261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).