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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Related Compounds

2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 114702131
1-[(3-methyl-4-pyridinyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
CID 114702104
1-[(3-methyl-4-pyridinyl)methyl]imidazolidin-2-one
CID 114702369
3-tert-butyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
CID 114702110
3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one
CID 106376506
(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 95362471
3-(methylamino)-1-[(4-methyl-3-pyridinyl)methyl]pyrrolidin-2-one
CID 114956294
2-[(3-methyl-4-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 114702040
3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one
CID 130908934
3,3-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
CID 114702123
4-[(3S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124976907
1-methyl-N-[(3-methyl-4-pyridinyl)methyl]piperidin-3-amine
CID 114699054

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).