[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone

C13H16ClNO3 — CID 107691011

IUPAC[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1O)N1CCCCC1CCl
InChIInChI=1S/C13H16ClNO3/c14-8-9-4-1-2-7-15(9)13(18)12-10(16)5-3-6-11(12)17/h3,5-6,9,16-17H,1-2,4,7-8H2
InChIKeySGZSIBBPTNHONZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.33
Rot. Bonds2

About [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone

[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone (PubChem CID 107691011) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
PubChem CID107691011
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1O)N1CCCCC1CCl
InChIInChI=1S/C13H16ClNO3/c14-8-9-4-1-2-7-15(9)13(18)12-10(16)5-3-6-11(12)17/h3,5-6,9,16-17H,1-2,4,7-8H2
InChIKeySGZSIBBPTNHONZ-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'}

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016719
(2,6-dihydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 107689544
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107688771
[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone
CID 107725782
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 116639174
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
1-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 107014982
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone (CID 107691011) is [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone is O=C(c1c(O)cccc1O)N1CCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone?
The InChIKey is SGZSIBBPTNHONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-8-9-4-1-2-7-15(9)13(18)12-10(16)5-3-6-11(12)17/h3,5-6,9,16-17H,1-2,4,7-8H2.
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(2,6-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]-(2,6-dihydroxyphenyl)methanone is sourced from PubChem (CID 107691011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).