[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone

C13H16ClNO3 — CID 107725782

IUPAC[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCCCC1CCl
InChIInChI=1S/C13H16ClNO3/c14-8-9-3-1-2-6-15(9)13(18)11-7-10(16)4-5-12(11)17/h4-5,7,9,16-17H,1-3,6,8H2
InChIKeyZIOKCDDEYXJHPW-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.33
Rot. Bonds2

About [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone

[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone (PubChem CID 107725782) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone
PubChem CID107725782
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCCCC1CCl
InChIInChI=1S/C13H16ClNO3/c14-8-9-3-1-2-6-15(9)13(18)11-7-10(16)4-5-12(11)17/h4-5,7,9,16-17H,1-3,6,8H2
InChIKeyZIOKCDDEYXJHPW-UHFFFAOYSA-N
XLogP2.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732725
(2,5-dihydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107722292
(2,5-dihydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107722473
(2,5-dihydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107722906
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
(2-chloro-5-hydroxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 106501379
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
1-(2,5-dihydroxybenzoyl)piperidine-2-carboxamide
CID 107722668
[2-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 55186080
[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80665142
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone (CID 107725782) is [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone is O=C(c1cc(O)ccc1O)N1CCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone?
The InChIKey is ZIOKCDDEYXJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-8-9-3-1-2-6-15(9)13(18)11-7-10(16)4-5-12(11)17/h4-5,7,9,16-17H,1-3,6,8H2.
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone has a molecular weight of 269.73 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 107725782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).