[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone

C13H17BrN2O — CID 80658457

IUPAC[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CCCCC1CBr
InChIInChI=1S/C13H17BrN2O/c1-10-12(6-4-7-15-10)13(17)16-8-3-2-5-11(16)9-14/h4,6-7,11H,2-3,5,8-9H2,1H3
InChIKeyCEPBRWBABMXQAH-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.78
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone

[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 80658457) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
PubChem CID80658457
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CCCCC1CBr
InChIInChI=1S/C13H17BrN2O/c1-10-12(6-4-7-15-10)13(17)16-8-3-2-5-11(16)9-14/h4,6-7,11H,2-3,5,8-9H2,1H3
InChIKeyCEPBRWBABMXQAH-UHFFFAOYSA-N
XLogP2.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.78
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-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639426
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 102788335
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
CID 103755522
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
ethyl 2-[3-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-pyridinyl]acetate
CID 166772197

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone (CID 80658457) is [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is CEPBRWBABMXQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10-12(6-4-7-15-10)13(17)16-8-3-2-5-11(16)9-14/h4,6-7,11H,2-3,5,8-9H2,1H3.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 297.20 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 80658457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).