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

C12H11BrN2O2 — CID 102820745

IUPAC2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1c1cc(Br)ccn1
InChIInChI=1S/C12H11BrN2O2/c13-7-4-5-14-10(6-7)15-11(16)8-2-1-3-9(8)12(15)17/h4-6,8-9H,1-3H2
InChIKeyAQGJQNBUGRIZHB-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.13
Rot. Bonds1

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

2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 102820745) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID102820745
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1c1cc(Br)ccn1
InChIInChI=1S/C12H11BrN2O2/c13-7-4-5-14-10(6-7)15-11(16)8-2-1-3-9(8)12(15)17/h4-6,8-9H,1-3H2
InChIKeyAQGJQNBUGRIZHB-UHFFFAOYSA-N
XLogP2.13
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 102820745) is 2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C1C2CCCC2C(=O)N1c1cc(Br)ccn1.
What is the InChIKey of 2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is AQGJQNBUGRIZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-7-4-5-14-10(6-7)15-11(16)8-2-1-3-9(8)12(15)17/h4-6,8-9H,1-3H2.
What are the key properties of 2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 295.14 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 102820745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).