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

C13H16BrClN2O — CID 63396142

IUPAC(5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cn1)N1CCCC(CCCl)C1
InChIInChI=1S/C13H16BrClN2O/c14-11-3-4-12(16-8-11)13(18)17-7-1-2-10(9-17)5-6-15/h3-4,8,10H,1-2,5-7,9H2
InChIKeyYYCVFIZNCZZXTM-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.33
Rot. Bonds3

About (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone

(5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone (PubChem CID 63396142) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
PubChem CID63396142
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cn1)N1CCCC(CCCl)C1
InChIInChI=1S/C13H16BrClN2O/c14-11-3-4-12(16-8-11)13(18)17-7-1-2-10(9-17)5-6-15/h3-4,8,10H,1-2,5-7,9H2
InChIKeyYYCVFIZNCZZXTM-UHFFFAOYSA-N
XLogP3.33
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.33
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-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride
CID 120727576
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 62959741
(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540200
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
[3-(aminomethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119464950
(5-bromo-2-chloro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855464
(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 107993644
(5-bromo-2-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63525317
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695
(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80669190
(5-bromo-2-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028277
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 102983529

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone (CID 63396142) is (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone is O=C(c1ccc(Br)cn1)N1CCCC(CCCl)C1.
What is the InChIKey of (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone?
The InChIKey is YYCVFIZNCZZXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-11-3-4-12(16-8-11)13(18)17-7-1-2-10(9-17)5-6-15/h3-4,8,10H,1-2,5-7,9H2.
What are the key properties of (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone?
(5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone has a molecular weight of 331.64 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63396142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).