2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde

C16H20ClNO — CID 114067019

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
SMILESO=Cc1cccc(Cl)c1N1CCC2CCCCC2C1
InChIInChI=1S/C16H20ClNO/c17-15-7-3-6-14(11-19)16(15)18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,11-13H,1-2,4-5,8-10H2
InChIKeyUXRRNXPRJZDBEN-UHFFFAOYSA-N
MW277.79 g/mol
LogP4.17
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde (PubChem CID 114067019) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
PubChem CID114067019
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
SMILESO=Cc1cccc(Cl)c1N1CCC2CCCCC2C1
InChIInChI=1S/C16H20ClNO/c17-15-7-3-6-14(11-19)16(15)18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,11-13H,1-2,4-5,8-10H2
InChIKeyUXRRNXPRJZDBEN-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde (CID 114067019) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde is O=Cc1cccc(Cl)c1N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde?
The InChIKey is UXRRNXPRJZDBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c17-15-7-3-6-14(11-19)16(15)18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,11-13H,1-2,4-5,8-10H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde has a molecular weight of 277.79 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde is sourced from PubChem (CID 114067019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).