2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H13BrN2O2 — CID 79049131

IUPAC2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1nc(N2C(=O)C3CC=CCC3C2=O)ccc1Br
InChIInChI=1S/C14H13BrN2O2/c1-8-11(15)6-7-12(16-8)17-13(18)9-4-2-3-5-10(9)14(17)19/h2-3,6-7,9-10H,4-5H2,1H3
InChIKeyBWIGKHTWIHUEKQ-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.61
Rot. Bonds1

About 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 79049131) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID79049131
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1nc(N2C(=O)C3CC=CCC3C2=O)ccc1Br
InChIInChI=1S/C14H13BrN2O2/c1-8-11(15)6-7-12(16-8)17-13(18)9-4-2-3-5-10(9)14(17)19/h2-3,6-7,9-10H,4-5H2,1H3
InChIKeyBWIGKHTWIHUEKQ-UHFFFAOYSA-N
XLogP2.61
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 79049131) is 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1nc(N2C(=O)C3CC=CCC3C2=O)ccc1Br.
What is the InChIKey of 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BWIGKHTWIHUEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8-11(15)6-7-12(16-8)17-13(18)9-4-2-3-5-10(9)14(17)19/h2-3,6-7,9-10H,4-5H2,1H3.
What are the key properties of 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 321.17 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 79049131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).