[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone

C13H16Br2N2O — CID 106839194

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
SMILESCC(Br)C1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C13H16Br2N2O/c1-9(14)10-2-4-17(5-3-10)13(18)11-6-12(15)8-16-7-11/h6-10H,2-5H2,1H3
InChIKeyQNVLDQFEHUVXAN-UHFFFAOYSA-N
MW376.09 g/mol
LogP3.48
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone

[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone (PubChem CID 106839194) has the molecular formula C13H16Br2N2O and a molecular weight of 376.09 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
PubChem CID106839194
Molecular FormulaC13H16Br2N2O
Molecular Weight376.09 g/mol
Exact Mass373.96
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
SMILESCC(Br)C1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C13H16Br2N2O/c1-9(14)10-2-4-17(5-3-10)13(18)11-6-12(15)8-16-7-11/h6-10H,2-5H2,1H3
InChIKeyQNVLDQFEHUVXAN-UHFFFAOYSA-N
XLogP3.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 53.48
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

[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51152726
(5-hydroxy-3-pyridinyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103711801
(5-bromo-3-pyridinyl)-(4-cyclopentylpiperazin-1-yl)methanone
CID 60735608
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586983
(5-bromo-3-pyridinyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616461
(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648
(5-bromo-3-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64598733
[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 107108777
(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone
CID 97427208
[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 106839277
(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63873857

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone (CID 106839194) is [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone is CC(Br)C1CCN(C(=O)c2cncc(Br)c2)CC1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The InChIKey is QNVLDQFEHUVXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O/c1-9(14)10-2-4-17(5-3-10)13(18)11-6-12(15)8-16-7-11/h6-10H,2-5H2,1H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone has a molecular weight of 376.09 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 106839194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).