5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde

C13H17BrN2O — CID 129253321

IUPAC5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde
SMILESCC1CCN(c2ncc(Br)cc2C=O)CC1C
InChIInChI=1S/C13H17BrN2O/c1-9-3-4-16(7-10(9)2)13-11(8-17)5-12(14)6-15-13/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyBXXQUOCCBDTZKH-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.14
Rot. Bonds2

About 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde

5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde (PubChem CID 129253321) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde
PubChem CID129253321
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde
SMILESCC1CCN(c2ncc(Br)cc2C=O)CC1C
InChIInChI=1S/C13H17BrN2O/c1-9-3-4-16(7-10(9)2)13-11(8-17)5-12(14)6-15-13/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyBXXQUOCCBDTZKH-UHFFFAOYSA-N
XLogP3.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde?
The IUPAC name of 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde (CID 129253321) is 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde is CC1CCN(c2ncc(Br)cc2C=O)CC1C.
What is the InChIKey of 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde?
The InChIKey is BXXQUOCCBDTZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-3-4-16(7-10(9)2)13-11(8-17)5-12(14)6-15-13/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde?
5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde has a molecular weight of 297.20 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dimethylpiperidin-1-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 129253321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).