(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C13H17BrN2O — CID 103755682

IUPAC(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccnc(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-9-4-3-5-10(2)16(9)13(17)11-6-7-15-12(14)8-11/h6-10H,3-5H2,1-2H3/t9-,10+
InChIKeyYSWLZTVVWOLXAM-AOOOYVTPSA-N
MW297.20 g/mol
LogP3.25
Rot. Bonds1

About (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 103755682) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID103755682
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccnc(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-9-4-3-5-10(2)16(9)13(17)11-6-7-15-12(14)8-11/h6-10H,3-5H2,1-2H3/t9-,10+
InChIKeyYSWLZTVVWOLXAM-AOOOYVTPSA-N
XLogP3.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 103755682) is (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1ccnc(Br)c1.
What is the InChIKey of (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is YSWLZTVVWOLXAM-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-4-3-5-10(2)16(9)13(17)11-6-7-15-12(14)8-11/h6-10H,3-5H2,1-2H3/t9-,10+.
What are the key properties of (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 297.20 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 103755682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).