(5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C13H17BrN4O2 — CID 63769333

IUPAC(5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNNc1ncc(Br)cc1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H17BrN4O2/c14-7-3-11(12(17-15)16-6-7)13(20)18-8-1-2-9(18)5-10(19)4-8/h3,6,8-10,19H,1-2,4-5,15H2,(H,16,17)
InChIKeyXPTHKWCBHFKKFE-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.26
Rot. Bonds2

About (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

(5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 63769333) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID63769333
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name(5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNNc1ncc(Br)cc1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H17BrN4O2/c14-7-3-11(12(17-15)16-6-7)13(20)18-8-1-2-9(18)5-10(19)4-8/h3,6,8-10,19H,1-2,4-5,15H2,(H,16,17)
InChIKeyXPTHKWCBHFKKFE-UHFFFAOYSA-N
XLogP1.26
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 63769333) is (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is NNc1ncc(Br)cc1C(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is XPTHKWCBHFKKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c14-7-3-11(12(17-15)16-6-7)13(20)18-8-1-2-9(18)5-10(19)4-8/h3,6,8-10,19H,1-2,4-5,15H2,(H,16,17).
What are the key properties of (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 341.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydrazinyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 63769333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).