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

C13H17BrN2O2 — CID 103752797

IUPAC(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1CCCN(C(=O)c2cccnc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-18-9-10-4-3-7-16(8-10)13(17)11-5-2-6-15-12(11)14/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyJYXWOPIOZAUQAS-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.34
Rot. Bonds3

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

(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone (PubChem CID 103752797) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
PubChem CID103752797
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1CCCN(C(=O)c2cccnc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-18-9-10-4-3-7-16(8-10)13(17)11-5-2-6-15-12(11)14/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyJYXWOPIOZAUQAS-UHFFFAOYSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 103752661
(2-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339182
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 143633716
(2-chloro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 43430237
2-[3-(methoxymethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 106588207
(2-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765515
(2-amino-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585594
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
[2-(dimethylamino)-3-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110311478
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone (CID 103752797) is (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone is COCC1CCCN(C(=O)c2cccnc2Br)C1.
What is the InChIKey of (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone?
The InChIKey is JYXWOPIOZAUQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-18-9-10-4-3-7-16(8-10)13(17)11-5-2-6-15-12(11)14/h2,5-6,10H,3-4,7-9H2,1H3.
What are the key properties of (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone?
(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone has a molecular weight of 313.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 103752797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).