2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde

C13H16ClNO2 — CID 43590389

IUPAC2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CCCC(CO)C1
InChIInChI=1S/C13H16ClNO2/c14-12-4-1-5-13(11(12)9-17)15-6-2-3-10(7-15)8-16/h1,4-5,9-10,16H,2-3,6-8H2
InChIKeyMDTMGDIRKNXTIC-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.36
Rot. Bonds3

About 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde

2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde (PubChem CID 43590389) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
PubChem CID43590389
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CCCC(CO)C1
InChIInChI=1S/C13H16ClNO2/c14-12-4-1-5-13(11(12)9-17)15-6-2-3-10(7-15)8-16/h1,4-5,9-10,16H,2-3,6-8H2
InChIKeyMDTMGDIRKNXTIC-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 60677826
[1-[2-[(tert-butylamino)methyl]-3-chlorophenyl]piperidin-3-yl]methanol
CID 63060772
[1-[3-chloro-2-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590515
2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
CID 63170073
2-[1-[3-chloro-2-(hydroxymethyl)phenyl]piperidin-3-yl]ethanol
CID 107227924
2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114679035
[1-(2-methylphenyl)piperidin-3-yl]methanol
CID 117026126
[1-(2-aminophenyl)piperidin-3-yl]methanol
CID 43590222
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590395
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
CID 62973418
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
1-(3-chloro-2-formylphenyl)piperidine-4-carboxamide
CID 28603686

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The IUPAC name of 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde (CID 43590389) is 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The canonical SMILES for 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde is O=Cc1c(Cl)cccc1N1CCCC(CO)C1.
What is the InChIKey of 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The InChIKey is MDTMGDIRKNXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-12-4-1-5-13(11(12)9-17)15-6-2-3-10(7-15)8-16/h1,4-5,9-10,16H,2-3,6-8H2.
What are the key properties of 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 43590389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).