2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde

C15H16ClNO2 — CID 114247484

IUPAC2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde
SMILESO=Cc1ccc(N2CC3CC4CC3C2C4O)cc1Cl
InChIInChI=1S/C15H16ClNO2/c16-13-5-11(2-1-8(13)7-18)17-6-10-3-9-4-12(10)14(17)15(9)19/h1-2,5,7,9-10,12,14-15,19H,3-4,6H2
InChIKeyYRRIVAZGDCEDRL-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.36
Rot. Bonds2

About 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde

2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde (PubChem CID 114247484) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde
PubChem CID114247484
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde
SMILESO=Cc1ccc(N2CC3CC4CC3C2C4O)cc1Cl
InChIInChI=1S/C15H16ClNO2/c16-13-5-11(2-1-8(13)7-18)17-6-10-3-9-4-12(10)14(17)15(9)19/h1-2,5,7,9-10,12,14-15,19H,3-4,6H2
InChIKeyYRRIVAZGDCEDRL-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde?
The IUPAC name of 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde (CID 114247484) is 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde?
The canonical SMILES for 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde is O=Cc1ccc(N2CC3CC4CC3C2C4O)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde?
The InChIKey is YRRIVAZGDCEDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c16-13-5-11(2-1-8(13)7-18)17-6-10-3-9-4-12(10)14(17)15(9)19/h1-2,5,7,9-10,12,14-15,19H,3-4,6H2.
What are the key properties of 2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde?
2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde has a molecular weight of 277.75 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-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde is sourced from PubChem (CID 114247484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).