3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one

C12H15BrN2O — CID 114701948

IUPAC3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one
SMILESCc1cnccc1CN1CCCC(Br)C1=O
InChIInChI=1S/C12H15BrN2O/c1-9-7-14-5-4-10(9)8-15-6-2-3-11(13)12(15)16/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyCJWHTAZCLVYVSF-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.28
Rot. Bonds2

About 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one

3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one (PubChem CID 114701948) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one
PubChem CID114701948
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one
SMILESCc1cnccc1CN1CCCC(Br)C1=O
InChIInChI=1S/C12H15BrN2O/c1-9-7-14-5-4-10(9)8-15-6-2-3-11(13)12(15)16/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyCJWHTAZCLVYVSF-UHFFFAOYSA-N
XLogP2.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one?
The IUPAC name of 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one (CID 114701948) is 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one.
What is the SMILES notation for 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one?
The canonical SMILES for 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one is Cc1cnccc1CN1CCCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one?
The InChIKey is CJWHTAZCLVYVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-9-7-14-5-4-10(9)8-15-6-2-3-11(13)12(15)16/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one?
3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one has a molecular weight of 283.17 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-one is sourced from PubChem (CID 114701948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).