6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one

C16H18ClNO3 — CID 2845997

IUPAC6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCCCC2CO)coc2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO3/c17-12-4-5-15-14(7-12)16(20)11(10-21-15)8-18-6-2-1-3-13(18)9-19/h4-5,7,10,13,19H,1-3,6,8-9H2
InChIKeyDXEHFWPVJUYHEG-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.79
Rot. Bonds3

About 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one

6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one (PubChem CID 2845997) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one
PubChem CID2845997
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCCCC2CO)coc2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO3/c17-12-4-5-15-14(7-12)16(20)11(10-21-15)8-18-6-2-1-3-13(18)9-19/h4-5,7,10,13,19H,1-3,6,8-9H2
InChIKeyDXEHFWPVJUYHEG-UHFFFAOYSA-N
XLogP2.79
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylmethyl)-6-chlorochromen-4-one
CID 783077
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513
[(2R)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanol
CID 86329631
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
6-chloro-3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl]chromen-4-one
CID 50962408
[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
6-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]chromen-4-one
CID 30981055
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 86329767
1-(4-chlorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035218

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one (CID 2845997) is 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one is O=c1c(CN2CCCCC2CO)coc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one?
The InChIKey is DXEHFWPVJUYHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-12-4-5-15-14(7-12)16(20)11(10-21-15)8-18-6-2-1-3-13(18)9-19/h4-5,7,10,13,19H,1-3,6,8-9H2.
What are the key properties of 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one?
6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one has a molecular weight of 307.78 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 2845997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).