5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde

C13H16ClNO2 — CID 114844580

IUPAC5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
SMILESCC1(O)CCCN(c2ccc(Cl)cc2C=O)C1
InChIInChI=1S/C13H16ClNO2/c1-13(17)5-2-6-15(9-13)12-4-3-11(14)7-10(12)8-16/h3-4,7-8,17H,2,5-6,9H2,1H3
InChIKeyJQAYCISZPSNOHP-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.50
Rot. Bonds2

About 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde

5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde (PubChem CID 114844580) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
PubChem CID114844580
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
SMILESCC1(O)CCCN(c2ccc(Cl)cc2C=O)C1
InChIInChI=1S/C13H16ClNO2/c1-13(17)5-2-6-15(9-13)12-4-3-11(14)7-10(12)8-16/h3-4,7-8,17H,2,5-6,9H2,1H3
InChIKeyJQAYCISZPSNOHP-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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

4-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844581
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844443
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
(2,5-dichlorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344075
1-(5-chloro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 115871312
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde
CID 103356567
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-methylpiperidin-3-ol
CID 104876734
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
CID 114844366

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde?
The IUPAC name of 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde (CID 114844580) is 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde is CC1(O)CCCN(c2ccc(Cl)cc2C=O)C1.
What is the InChIKey of 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde?
The InChIKey is JQAYCISZPSNOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(17)5-2-6-15(9-13)12-4-3-11(14)7-10(12)8-16/h3-4,7-8,17H,2,5-6,9H2,1H3.
What are the key properties of 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde?
5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde is sourced from PubChem (CID 114844580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).