2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde

C15H19NO3 — CID 118072799

IUPAC2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde
SMILESCN1[C@@H]2CC[C@H]1[C@@H](COc1cccc(O)c1C=O)C2
InChIInChI=1S/C15H19NO3/c1-16-11-5-6-13(16)10(7-11)9-19-15-4-2-3-14(18)12(15)8-17/h2-4,8,10-11,13,18H,5-7,9H2,1H3/t10-,11-,13+/m1/s1
InChIKeyXIRGTWCSNOXGNP-WZRBSPASSA-N
MW261.32 g/mol
LogP2.07
Rot. Bonds4

About 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde

2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde (PubChem CID 118072799) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde
PubChem CID118072799
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde
SMILESCN1[C@@H]2CC[C@H]1[C@@H](COc1cccc(O)c1C=O)C2
InChIInChI=1S/C15H19NO3/c1-16-11-5-6-13(16)10(7-11)9-19-15-4-2-3-14(18)12(15)8-17/h2-4,8,10-11,13,18H,5-7,9H2,1H3/t10-,11-,13+/m1/s1
InChIKeyXIRGTWCSNOXGNP-WZRBSPASSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde (CID 118072799) is 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde is CN1[C@@H]2CC[C@H]1[C@@H](COc1cccc(O)c1C=O)C2.
What is the InChIKey of 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde?
The InChIKey is XIRGTWCSNOXGNP-WZRBSPASSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16-11-5-6-13(16)10(7-11)9-19-15-4-2-3-14(18)12(15)8-17/h2-4,8,10-11,13,18H,5-7,9H2,1H3/t10-,11-,13+/m1/s1.
What are the key properties of 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde has a molecular weight of 261.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde is sourced from PubChem (CID 118072799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).