2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde

C13H16ClNO2 — CID 114679035

IUPAC2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
SMILESCC1CN(c2cccc(Cl)c2C=O)CCC1O
InChIInChI=1S/C13H16ClNO2/c1-9-7-15(6-5-13(9)17)12-4-2-3-11(14)10(12)8-16/h2-4,8-9,13,17H,5-7H2,1H3
InChIKeyJRPWHXWNEJQJAK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.36
Rot. Bonds2

About 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde

2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde (PubChem CID 114679035) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
PubChem CID114679035
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
SMILESCC1CN(c2cccc(Cl)c2C=O)CCC1O
InChIInChI=1S/C13H16ClNO2/c1-9-7-15(6-5-13(9)17)12-4-2-3-11(14)10(12)8-16/h2-4,8-9,13,17H,5-7H2,1H3
InChIKeyJRPWHXWNEJQJAK-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
CID 63170073
1-(3-chloro-2-formylphenyl)piperidine-4-carboxamide
CID 28603686
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590389
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
CID 62973418
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde
CID 103535007
2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
CID 66391144
3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 79184454
(3S,4S)-1-(2-aminophenyl)-3-methylpiperidin-4-ol
CID 129380912
1-(2-aminophenyl)-3-methylpiperidin-4-ol
CID 114677647
1-[3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]ethanone
CID 114678928
3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
CID 114680817

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde (CID 114679035) is 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde is CC1CN(c2cccc(Cl)c2C=O)CCC1O.
What is the InChIKey of 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde?
The InChIKey is JRPWHXWNEJQJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-7-15(6-5-13(9)17)12-4-2-3-11(14)10(12)8-16/h2-4,8-9,13,17H,5-7H2,1H3.
What are the key properties of 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde?
2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde is sourced from PubChem (CID 114679035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).