[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone

C13H15BrINO2 — CID 107732597

IUPAC[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
SMILESO=C(c1cc(I)ccc1O)N1CCCC(CBr)C1
InChIInChI=1S/C13H15BrINO2/c14-7-9-2-1-5-16(8-9)13(18)11-6-10(15)3-4-12(11)17/h3-4,6,9,17H,1-2,5,7-8H2
InChIKeyUUZQEMNBPZVORE-UHFFFAOYSA-N
MW424.08 g/mol
LogP3.24
Rot. Bonds2

About [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone (PubChem CID 107732597) has the molecular formula C13H15BrINO2 and a molecular weight of 424.08 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
PubChem CID107732597
Molecular FormulaC13H15BrINO2
Molecular Weight424.08 g/mol
Exact Mass422.93
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
SMILESO=C(c1cc(I)ccc1O)N1CCCC(CBr)C1
InChIInChI=1S/C13H15BrINO2/c14-7-9-2-1-5-16(8-9)13(18)11-6-10(15)3-4-12(11)17/h3-4,6,9,17H,1-2,5,7-8H2
InChIKeyUUZQEMNBPZVORE-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.08
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-5-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107732049
[(3S)-3-aminopyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732190
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone
CID 113254875
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299572
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732684
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151
[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82890430
[3-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299541
[3-(hydroxymethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 43403148
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone (CID 107732597) is [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone is O=C(c1cc(I)ccc1O)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The InChIKey is UUZQEMNBPZVORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO2/c14-7-9-2-1-5-16(8-9)13(18)11-6-10(15)3-4-12(11)17/h3-4,6,9,17H,1-2,5,7-8H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone has a molecular weight of 424.08 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone is sourced from PubChem (CID 107732597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).