2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde

C13H14ClNO2 — CID 66391144

IUPAC2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H14ClNO2/c14-12-2-1-3-13(11(12)8-16)15-6-9-4-5-10(7-15)17-9/h1-3,8-10H,4-7H2
InChIKeyGRNNDLVXTLSHLG-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.52
Rot. Bonds2

About 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde

2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde (PubChem CID 66391144) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
PubChem CID66391144
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H14ClNO2/c14-12-2-1-3-13(11(12)8-16)15-6-9-4-5-10(7-15)17-9/h1-3,8-10H,4-7H2
InChIKeyGRNNDLVXTLSHLG-UHFFFAOYSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde
CID 103535007
2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
CID 63170073
2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114679035
1-(3-chloro-2-formylphenyl)piperidine-4-carboxamide
CID 28603686
4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde
CID 122470945
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590389
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
CID 62973418
3-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393056
2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde
CID 66083550
3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
CID 66391536
1-[2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]butan-2-amine
CID 66370852
3-(2,3-dichlorophenyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 44599188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde (CID 66391144) is 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde is O=Cc1c(Cl)cccc1N1CC2CCC(C1)O2.
What is the InChIKey of 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
The InChIKey is GRNNDLVXTLSHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-12-2-1-3-13(11(12)8-16)15-6-9-4-5-10(7-15)17-9/h1-3,8-10H,4-7H2.
What are the key properties of 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde?
2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde has a molecular weight of 251.71 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde is sourced from PubChem (CID 66391144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).