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

C12H14Br2N2O — CID 107526191

IUPAC[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone
SMILESO=C(c1ncccc1Br)N1CCCC(CBr)C1
InChIInChI=1S/C12H14Br2N2O/c13-7-9-3-2-6-16(8-9)12(17)11-10(14)4-1-5-15-11/h1,4-5,9H,2-3,6-8H2
InChIKeyUAFRZGJYLGOMNJ-UHFFFAOYSA-N
MW362.07 g/mol
LogP3.09
Rot. Bonds2

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

[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone (PubChem CID 107526191) has the molecular formula C12H14Br2N2O and a molecular weight of 362.07 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone
PubChem CID107526191
Molecular FormulaC12H14Br2N2O
Molecular Weight362.07 g/mol
Exact Mass359.95
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone
SMILESO=C(c1ncccc1Br)N1CCCC(CBr)C1
InChIInChI=1S/C12H14Br2N2O/c13-7-9-3-2-6-16(8-9)12(17)11-10(14)4-1-5-15-11/h1,4-5,9H,2-3,6-8H2
InChIKeyUAFRZGJYLGOMNJ-UHFFFAOYSA-N
XLogP3.09
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.07
LogP ≤ 53.09
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

(3-bromo-2-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 107517939
2-[1-(3-bromopyridine-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 107517164
[3-(bromomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 80660201
(3-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 66715242
1-(3-bromopyridine-2-carbonyl)-N'-hydroxypiperidine-3-carboximidamide
CID 107525417
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116
1-(3-bromopyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107517086
(3-bromo-2-pyridinyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 107518959
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
[3-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672520
[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95542975
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone (CID 107526191) is [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone is O=C(c1ncccc1Br)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone?
The InChIKey is UAFRZGJYLGOMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O/c13-7-9-3-2-6-16(8-9)12(17)11-10(14)4-1-5-15-11/h1,4-5,9H,2-3,6-8H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone has a molecular weight of 362.07 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 107526191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).