8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H14Br2N2O2 — CID 3127118

IUPAC8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cccnc1N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C15H14Br2N2O2/c1-6-3-2-4-18-13(6)19-14(20)9-7-5-8(10(9)15(19)21)12(17)11(7)16/h2-4,7-12H,5H2,1H3
InChIKeyZKYAEZPVIQTARD-UHFFFAOYSA-N
MW414.10 g/mol
LogP2.67
Rot. Bonds1

About 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 3127118) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID3127118
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cccnc1N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C15H14Br2N2O2/c1-6-3-2-4-18-13(6)19-14(20)9-7-5-8(10(9)15(19)21)12(17)11(7)16/h2-4,7-12H,5H2,1H3
InChIKeyZKYAEZPVIQTARD-UHFFFAOYSA-N
XLogP2.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 3127118) is 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cccnc1N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O.
What is the InChIKey of 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZKYAEZPVIQTARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c1-6-3-2-4-18-13(6)19-14(20)9-7-5-8(10(9)15(19)21)12(17)11(7)16/h2-4,7-12H,5H2,1H3.
What are the key properties of 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 414.10 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dibromo-4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 3127118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).